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

• ChemBase编号: 728347
• 分子式: C27H27FN6O
• 平均质量: 470.5412832
• 单一同位素质量: 470.22303773
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccc(F)cc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)c1ccccc1)n1cnnn1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C27H27FN6O/c28-24-12-8-20(9-13-24)14-15-29-27(35)26-16-25(34-19-30-31-32-34)18-33(26)17-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-13,19,25-26H,14-18H2,(H,29,35)/t25-,26+/m1/s1
• InChIKey: JLOFRXFFOZJWMQ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6744175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1725755
• LogD (pH = 7.4): 3.7077177
• Log P: 3.9537659
• 摩尔折射率: 146.0019 cm^3
• 极化性: 51.907272 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8