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

• ChemBase编号: 381756
• 分子式: C21H22ClFN6O
• 平均质量: 428.8903832
• 单一同位素质量: 428.15276525
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1cc(Cl)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)F)n1cnnn1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClFN6O/c22-17-3-1-2-15(10-17)8-9-24-21(30)20-11-19(29-14-25-26-27-29)13-28(20)12-16-4-6-18(23)7-5-16/h1-7,10,14,19-20H,8-9,11-13H2,(H,24,30)/t19-,20+/m1/s1
• InChIKey: YNZMFBOSBIYHHH-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.996888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8542835
• LogD (pH = 7.4): 2.8570633
• Log P: 2.9105852
• 摩尔折射率: 125.6705 cm^3
• 极化性: 42.8907 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.61
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7