methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 599250
• 分子式: C33H42N6O3
• 平均质量: 570.72498
• 单一同位素质量: 570.33183923
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cc(c2c(C)cccc2)ccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C33H42N6O3/c1-23-9-3-4-13-28(23)25-11-7-10-24(17-25)20-38-21-27(39-22-29(35-36-39)33(41)42-2)18-31(38)32(40)34-19-26-12-8-16-37-15-6-5-14-30(26)37/h3-4,7,9-11,13,17,22,26-27,30-31H,5-6,8,12,14-16,18-21H2,1-2H3,(H,34,40)/t26-,27-,30+,31-/m0/s1
• InChIKey: GAXSRYPKXJSOJM-FOHQDORMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-[(2'-methyl-3-biphenylyl)methyl]-5-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.166422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48835588
• LogD (pH = 7.4): 2.3328946
• Log P: 4.6072936
• 摩尔折射率: 174.8787 cm^3
• 极化性: 64.53713 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.61
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8