(2S,4R)-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-cycloheptyl-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 781942
• 分子式: C24H29ClN6O2
• 平均质量: 468.97906
• 单一同位素质量: 468.20405188
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1oc(cc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(o1)c1cccc(c1)Cl)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C24H29ClN6O2/c25-18-7-5-6-17(12-18)23-11-10-21(33-23)15-30-14-20(31-16-26-28-29-31)13-22(30)24(32)27-19-8-3-1-2-4-9-19/h5-7,10-12,16,19-20,22H,1-4,8-9,13-15H2,(H,27,32)/t20-,22+/m1/s1
• InChIKey: LAXANWADSZTJTA-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-cycloheptyl-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{[5-(3-chlorophenyl)furan-2-yl]methyl}-N-cycloheptyl-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-{[5-(3-chlorophenyl)-2-furyl]methyl}-N-cycloheptyl-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.650407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1173842
• LogD (pH = 7.4): 3.4807339
• Log P: 3.6260612
• 摩尔折射率: 139.1063 cm^3
• 极化性: 49.88871 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.27
• LOG S: -5.51
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6