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

• ChemBase编号: 542262
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-31-23(30)20-16-28(26-25-20)19-13-21(22(29)24-18-11-7-2-3-8-12-18)27(15-19)14-17-9-5-4-6-10-17/h4-6,9-10,16,18-19,21H,2-3,7-8,11-15H2,1H3,(H,24,29)/t19-,21-/m0/s1
• InChIKey: DHMOENBPLGSFFH-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.963185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6606607
• LogD (pH = 7.4): 3.080034
• Log P: 3.251389
• 摩尔折射率: 128.334 cm^3
• 极化性: 45.516563 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: 4.68
• LOG S: -4.55
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6