(2S)-N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 577906
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: N1(C(=O)CCn2nnnc2)[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCn1cnnn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H24N6O2/c1-16-5-2-6-17(13-16)18-7-3-8-19(14-18)24-22(30)20-9-4-11-28(20)21(29)10-12-27-15-23-25-26-27/h2-3,5-8,13-15,20H,4,9-12H2,1H3,(H,24,30)/t20-/m0/s1
• InChIKey: UXTMWRXTZNRKMI-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(3-methylphenyl)phenyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-methylbiphenyl-3-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.21738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3988028
• LogD (pH = 7.4): 2.3988023
• Log P: 2.398803
• 摩尔折射率: 127.7598 cm^3
• 极化性: 44.09986 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.13
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6