methyl 4-{[(2S,4R)-2-{[2-(3-chlorophenyl)ethyl]carbamoyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 843616
• 分子式: C23H25ClN6O3
• 平均质量: 468.936
• 单一同位素质量: 468.16766637
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1cc(Cl)ccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1cnnn1
• InChI: InChI=1S/C23H25ClN6O3/c1-33-23(32)18-7-5-17(6-8-18)13-29-14-20(30-15-26-27-28-30)12-21(29)22(31)25-10-9-16-3-2-4-19(24)11-16/h2-8,11,15,20-21H,9-10,12-14H2,1H3,(H,25,31)/t20-,21+/m1/s1
• InChIKey: CLSHOUXQQLFQGY-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-2-{[2-(3-chlorophenyl)ethyl]carbamoyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-2-{[2-(3-chlorophenyl)ethyl]carbamoyl}-4-(1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[(2S,4R)-2-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-4-(1H-tetrazol-1-yl)-1-pyrrolidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.296511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5124563
• LogD (pH = 7.4): 2.686041
• Log P: 2.7713602
• 摩尔折射率: 137.4794 cm^3
• 极化性: 47.646584 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.83
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8