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

• ChemBase编号: 318959
• 分子式: C25H25ClN6O2
• 平均质量: 476.958
• 单一同位素质量: 476.17275175
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(o1)c1ccccc1Cl)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C25H25ClN6O2/c26-22-9-5-4-8-21(22)24-11-10-20(34-24)16-31-15-19(32-17-28-29-30-32)14-23(31)25(33)27-13-12-18-6-2-1-3-7-18/h1-11,17,19,23H,12-16H2,(H,27,33)/t19-,23+/m1/s1
• InChIKey: MVPGMKBNXCLTLK-XXBNENTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9333825
• LogD (pH = 7.4): 3.2633412
• Log P: 3.3953564
• 摩尔折射率: 142.8587 cm^3
• 极化性: 51.010475 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.44
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8