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

• ChemBase编号: 445170
• 分子式: C30H27ClN6O2
• 平均质量: 539.02738
• 单一同位素质量: 538.18840181
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](n2nnnc2)C1)Cc1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(o1)c1ccccc1Cl)n1cnnn1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H27ClN6O2/c31-26-14-8-7-13-25(26)28-16-15-24(39-28)19-36-18-23(37-20-32-34-35-37)17-27(36)30(38)33-29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-16,20,23,27,29H,17-19H2,(H,33,38)/t23-,27+/m1/s1
• InChIKey: RRBFCMDLGDITEC-KCWPFWIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.083974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4025712
• LogD (pH = 7.4): 4.751508
• Log P: 4.8909354
• 摩尔折射率: 162.3865 cm^3
• 极化性: 58.755905 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.66
• LOG S: -6.59
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8