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

• ChemBase编号: 399598
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cc(O)ccc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1cccc(c1)O
• InChI: InChI=1S/C23H31N5O4/c1-32-23(31)20-15-28(26-25-20)18-12-21(22(30)24-17-8-4-2-3-5-9-17)27(14-18)13-16-7-6-10-19(29)11-16/h6-7,10-11,15,17-18,21,29H,2-5,8-9,12-14H2,1H3,(H,24,30)/t18-,21-/m0/s1
• InChIKey: KITOWFLGDYCBDM-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8866938
• LogD (pH = 7.4): 2.8893664
• Log P: 2.9478238
• 摩尔折射率: 130.3149 cm^3
• 极化性: 46.14271 Å^3
• 极化表面积: 109.58 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: 8
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.42
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6