(2S,4S)-N-methyl-4-(4-{2-[(phenylcarbamoyl)amino]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 497063
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)Nc1ccccc1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)Nc1ccccc1)(C)C
• InChI: InChI=1S/C18H25N7O2/c1-18(2,22-17(27)21-12-7-5-4-6-8-12)15-11-25(24-23-15)13-9-14(20-10-13)16(26)19-3/h4-8,11,13-14,20H,9-10H2,1-3H3,(H,19,26)(H2,21,22,27)/t13-,14-/m0/s1
• InChIKey: WHHKDMXZBQTSCP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-methyl-4-(4-{2-[(phenylcarbamoyl)amino]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-methyl-4-(4-{2-[(phenylcarbamoyl)amino]propan-2-yl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{1-[(anilinocarbonyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.495985
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4351144
• LogD (pH = 7.4): -1.0407344
• Log P: 0.64601755
• 摩尔折射率: 112.8922 cm^3
• 极化性: 38.635883 Å^3
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.61
• LOG S: -2.7
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5