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

• ChemBase编号: 443532
• 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(cc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(o1)c1ccc(cc1)Cl)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C25H25ClN6O2/c26-20-8-6-19(7-9-20)24-11-10-22(34-24)16-31-15-21(32-17-28-29-30-32)14-23(31)25(33)27-13-12-18-4-2-1-3-5-18/h1-11,17,21,23H,12-16H2,(H,27,33)/t21-,23-/m0/s1
• InChIKey: HRMNHPLSYGSKOB-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.970964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8909285
• LogD (pH = 7.4): 3.2512844
• Log P: 3.3953564
• 摩尔折射率: 142.8587 cm^3
• 极化性: 50.99666 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: 4.77
• LOG S: -5.76
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8