(2S,4R)-4-(4-{[1-(2,3-dimethylphenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 547258
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1n(cc(n1)CN(C(=O)c1c(c(ccc1)C)C)C)[C@@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)c1cccc(c1C)C)C
• InChI: InChI=1S/C20H28N6O2/c1-5-21-19(27)18-9-16(10-22-18)26-12-15(23-24-26)11-25(4)20(28)17-8-6-7-13(2)14(17)3/h6-8,12,16,18,22H,5,9-11H2,1-4H3,(H,21,27)/t16-,18+/m1/s1
• InChIKey: UIHITALUBWHEQZ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{[1-(2,3-dimethylphenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{[1-(2,3-dimethylphenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{[(2,3-dimethylbenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.986123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8834201
• LogD (pH = 7.4): -0.49024212
• Log P: 1.1982898
• 摩尔折射率: 118.9514 cm^3
• 极化性: 40.80957 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.86
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6