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

• ChemBase编号: 363108
• 分子式: C28H40N6O4
• 平均质量: 524.655
• 单一同位素质量: 524.31110379
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(c(c1)C)OC)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H40N6O4/c1-19-13-20(9-10-26(19)37-2)16-33-17-22(34-18-23(30-31-34)28(36)38-3)14-25(33)27(35)29-15-21-7-6-12-32-11-5-4-8-24(21)32/h9-10,13,18,21-22,24-25H,4-8,11-12,14-17H2,1-3H3,(H,29,35)/t21-,22-,24+,25-/m0/s1
• InChIKey: HIQYYAAXLAPLSA-HFOXQMJASA-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-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-(4-methoxy-3-methylbenzyl)-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: 15.004821
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.90975
• LogD (pH = 7.4): 0.6470552
• Log P: 2.8023968
• 摩尔折射率: 156.2057 cm^3
• 极化性: 56.128834 Å^3
• 极化表面积: 101.82 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: 9
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 7