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

• ChemBase编号: 671117
• 分子式: C23H25ClN6O2
• 平均质量: 452.9366
• 单一同位素质量: 452.17275175
• SMILES: n1(nnnc1)[C@H]1C[C@H](N(C1)C/C=C/c1c(OC)cccc1)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1C[C@H](C[C@H]1C(=O)NCc1ccccc1Cl)n1cnnn1
• InChI: InChI=1S/C23H25ClN6O2/c1-32-22-11-5-3-7-17(22)9-6-12-29-15-19(30-16-26-27-28-30)13-21(29)23(31)25-14-18-8-2-4-10-20(18)24/h2-11,16,19,21H,12-15H2,1H3,(H,25,31)/b9-6+/t19-,21-/m0/s1
• InChIKey: KNYTUCOPWLKMSQ-NFCKIUOLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8468473
• LogD (pH = 7.4): 2.8742273
• Log P: 2.9314663
• 摩尔折射率: 137.4809 cm^3
• 极化性: 47.39092 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: 3.9
• LOG S: -4.29
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7