(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 530171
• 分子式: C24H27ClN6O2
• 平均质量: 466.96318
• 单一同位素质量: 466.18840181
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1cnnn1
• InChI: InChI=1S/C24H27ClN6O2/c1-33-22-9-7-18(8-10-22)5-3-13-30-16-21(31-17-27-28-29-31)15-23(30)24(32)26-12-11-19-4-2-6-20(25)14-19/h2-10,14,17,21,23H,11-13,15-16H2,1H3,(H,26,32)/b5-3+/t21-,23+/m1/s1
• InChIKey: DNZPQJXHTSTROQ-FGIFQFKBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(3-chlorophenyl)ethyl]-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.552724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8445836
• LogD (pH = 7.4): 3.1100886
• Log P: 3.2201276
• 摩尔折射率: 142.2359 cm^3
• 极化性: 49.22445 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8