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

• ChemBase编号: 695489
• 分子式: C18H23ClN6O2
• 平均质量: 390.86722
• 单一同位素质量: 390.15710169
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1cc(Cl)ccc1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C18H23ClN6O2/c1-18(2,22-16(26)11-5-4-6-12(19)7-11)15-10-25(24-23-15)13-8-14(21-9-13)17(27)20-3/h4-7,10,13-14,21H,8-9H2,1-3H3,(H,20,27)(H,22,26)/t13-,14-/m0/s1
• InChIKey: YSGMYZTYEUBSGO-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.432738
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8845987
• LogD (pH = 7.4): -0.49022764
• Log P: 1.1965377
• 摩尔折射率: 113.2357 cm^3
• 极化性: 39.194523 Å^3
• 极化表面积: 100.94 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: 3
• Log P: 0.3
• LOG S: -3.62
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5