(2S,4S)-4-(4-{[(2-methoxyphenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 649314
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1n(cc(n1)CNC(=O)c1c(OC)cccc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)c1ccccc1OC
• InChI: InChI=1S/C17H22N6O3/c1-18-17(25)14-7-12(9-19-14)23-10-11(21-22-23)8-20-16(24)13-5-3-4-6-15(13)26-2/h3-6,10,12,14,19H,7-9H2,1-2H3,(H,18,25)(H,20,24)/t12-,14-/m0/s1
• InChIKey: NRNCPYROUSVHHG-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{[(2-methoxyphenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{[(2-methoxyphenyl)formamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{[(2-methoxybenzoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.855672
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6485808
• LogD (pH = 7.4): -2.2557428
• Log P: -0.5667084
• 摩尔折射率: 105.6869 cm^3
• 极化性: 36.161747 Å^3
• 极化表面积: 110.17 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: 6
• 质子供体: 3
• Log P: -1.43
• LOG S: -1.9
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6