(2S,4R)-1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 332871
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1F)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H23FN6O/c1-15-6-8-16(9-7-15)11-23-21(29)20-10-18(28-14-24-25-26-28)13-27(20)12-17-4-2-3-5-19(17)22/h2-9,14,18,20H,10-13H2,1H3,(H,23,29)/t18-,20+/m1/s1
• InChIKey: MWYHCPNRSWKZTI-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-fluorobenzyl)-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.466913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6302646
• LogD (pH = 7.4): 2.494735
• Log P: 2.5313008
• 摩尔折射率: 121.1519 cm^3
• 极化性: 40.910988 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6