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

• ChemBase编号: 711898
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1c(OC)cccc1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(NC(=O)c1ccccc1OC)(C)C
• InChI: InChI=1S/C19H26N6O3/c1-19(2,22-17(26)13-7-5-6-8-15(13)28-4)16-11-25(24-23-16)12-9-14(21-10-12)18(27)20-3/h5-8,11-12,14,21H,9-10H2,1-4H3,(H,20,27)(H,22,26)/t12-,14+/m1/s1
• InChIKey: LTVAAVXWLCADRW-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077927
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6463146
• LogD (pH = 7.4): -1.2519435
• Log P: 0.43482175
• 摩尔折射率: 114.8941 cm^3
• 极化性: 39.82637 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: -0.73
• LOG S: -2.7
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6