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

• ChemBase编号: 316518
• 分子式: C25H24ClFN6O2
• 平均质量: 494.9484632
• 单一同位素质量: 494.16332994
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccc(F)cc1)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)c1ccc(cc1)Cl)n1cnnn1
• InChI: InChI=1S/C25H24ClFN6O2/c26-19-5-3-18(4-6-19)24-10-9-22(35-24)15-32-14-21(33-16-29-30-31-33)13-23(32)25(34)28-12-11-17-1-7-20(27)8-2-17/h1-10,16,21,23H,11-15H2,(H,28,34)/t21-,23-/m0/s1
• InChIKey: XKQHQFSIXOTXFF-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-(4-fluorophenyl)ethyl]-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-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-{[5-(4-chlorophenyl)-2-furyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.370939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0315876
• LogD (pH = 7.4): 3.3933837
• Log P: 3.5380583
• 摩尔折射率: 143.0751 cm^3
• 极化性: 50.67705 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: 4.92
• LOG S: -6.12
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8