methyl 1-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-(cycloheptylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 549081
• 分子式: C23H30ClN5O3
• 平均质量: 459.969
• 单一同位素质量: 459.20371753
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(Cl)cc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H30ClN5O3/c1-32-23(31)20-15-29(27-26-20)19-12-21(22(30)25-18-6-4-2-3-5-7-18)28(14-19)13-16-8-10-17(24)11-9-16/h8-11,15,18-19,21H,2-7,12-14H2,1H3,(H,25,30)/t19-,21-/m0/s1
• InChIKey: IBTJBBQTIZAEDI-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-(cycloheptylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-[(4-chlorophenyl)methyl]-5-(cycloheptylcarbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-1-(4-chlorobenzyl)-5-[(cycloheptylamino)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.344907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9759638
• LogD (pH = 7.4): 3.8208196
• Log P: 3.8554337
• 摩尔折射率: 133.1388 cm^3
• 极化性: 47.409683 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.39
• LOG S: -5.29
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6