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

• ChemBase编号: 411439
• 分子式: C24H38N6O3
• 平均质量: 458.59692
• 单一同位素质量: 458.30053911
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC=C(C)C)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)CC=C(C)C
• InChI: InChI=1S/C24H38N6O3/c1-17(2)9-12-29-15-19(30-16-20(26-27-30)24(32)33-3)13-22(29)23(31)25-14-18-7-6-11-28-10-5-4-8-21(18)28/h9,16,18-19,21-22H,4-8,10-15H2,1-3H3,(H,25,31)/t18-,19-,21+,22-/m0/s1
• InChIKey: XDDRTAQVKGXPEC-MPJJRAAHSA-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-methylbut-2-en-1-yl)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-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-1-(3-methyl-2-buten-1-yl)-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: 15.203143
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.721075
• LogD (pH = 7.4): -0.094047
• Log P: 2.0834196
• 摩尔折射率: 139.2069 cm^3
• 极化性: 49.37649 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.27
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7