(2S,4R)-4-[4-({[(5-fluoro-2-methylphenyl)carbamoyl](methyl)amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 622037
• 分子式: C18H24FN7O2
• 平均质量: 389.4272632
• 单一同位素质量: 389.19755126
• SMILES: n1n(cc(n1)CN(C(=O)Nc1cc(ccc1C)F)C)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C18H24FN7O2/c1-11-4-5-12(19)6-15(11)22-18(28)25(3)9-13-10-26(24-23-13)14-7-16(21-8-14)17(27)20-2/h4-6,10,14,16,21H,7-9H2,1-3H3,(H,20,27)(H,22,28)/t14-,16+/m1/s1
• InChIKey: XULXVCRGDWPMEV-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[4-({[(5-fluoro-2-methylphenyl)carbamoyl](methyl)amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[4-({[(5-fluoro-2-methylphenyl)carbamoyl](methyl)amino}methyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{[{[(5-fluoro-2-methylphenyl)amino]carbonyl}(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.9649515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.557551
• LogD (pH = 7.4): -1.1646419
• Log P: 0.5242868
• 摩尔折射率: 113.8393 cm^3
• 极化性: 38.289684 Å^3
• 极化表面积: 104.18 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: -0.61
• LOG S: -2.83
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5