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

• ChemBase编号: 582128
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1c(OC)cccc1)Cc1c(cc(cc1)C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)C)n1cnnn1
• InChI: InChI=1S/C24H30N6O2/c1-17-8-9-20(18(2)12-17)14-29-15-21(30-16-26-27-28-30)13-22(29)24(31)25-11-10-19-6-4-5-7-23(19)32-3/h4-9,12,16,21-22H,10-11,13-15H2,1-3H3,(H,25,31)/t21-,22-/m0/s1
• InChIKey: VCGRBJZPXPPIBB-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1384854
• LogD (pH = 7.4): 2.7322044
• Log P: 3.03301
• 摩尔折射率: 137.1949 cm^3
• 极化性: 47.363686 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: 3.65
• LOG S: -4.57
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7