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

• ChemBase编号: 344668
• 分子式: C24H29FN6O2
• 平均质量: 452.5244632
• 单一同位素质量: 452.23360242
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccc(F)cc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc(cc1)F)n1cnnn1
• InChI: InChI=1S/C24H29FN6O2/c1-16-17(2)23(33-3)9-6-19(16)13-30-14-21(31-15-27-28-29-31)12-22(30)24(32)26-11-10-18-4-7-20(25)8-5-18/h4-9,15,21-22H,10-14H2,1-3H3,(H,26,32)/t21-,22+/m1/s1
• InChIKey: PZPSADLSECWZIQ-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.556347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.459395
• LogD (pH = 7.4): 2.9574652
• Log P: 3.175712
• 摩尔折射率: 137.4113 cm^3
• 极化性: 47.04572 Å^3
• 极化表面积: 85.17 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: 3.75
• LOG S: -4.79
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7