(2S,4R)-4-(4-{[1-(2,5-dimethylfuran-3-yl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 489282
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(C(=O)N(Cc2nnn(c2)[C@@H]2C[C@H](NC2)C(=O)NC)C)c(oc(c1)C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C17H24N6O3/c1-10-5-14(11(2)26-10)17(25)22(4)8-12-9-23(21-20-12)13-6-15(19-7-13)16(24)18-3/h5,9,13,15,19H,6-8H2,1-4H3,(H,18,24)/t13-,15+/m1/s1
• InChIKey: QUPYXCOJSBUEOC-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7278357
• LogD (pH = 7.4): -2.3349354
• Log P: -0.6459929
• 摩尔折射率: 106.9332 cm^3
• 极化性: 35.91339 Å^3
• 极化表面积: 105.29 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: 6
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.06
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 5