(2S,4R)-4-(4-{[N-(furan-2-ylmethyl)-3-methylbut-2-enamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 568077
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1n(cc(n1)CN(C(=O)C=C(C)C)Cc1occc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)C=C(C)C)Cc1ccco1
• InChI: InChI=1S/C19H26N6O3/c1-13(2)7-18(26)24(12-16-5-4-6-28-16)10-14-11-25(23-22-14)15-8-17(21-9-15)19(27)20-3/h4-7,11,15,17,21H,8-10,12H2,1-3H3,(H,20,27)/t15-,17+/m1/s1
• InChIKey: NPMHAMJOENZBOK-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{[N-(furan-2-ylmethyl)-3-methylbut-2-enamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{[N-(furan-2-ylmethyl)-3-methylbut-2-enamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{[(2-furylmethyl)(3-methylbut-2-enoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.010451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9503665
• LogD (pH = 7.4): -1.5574597
• Log P: 0.13147356
• 摩尔折射率: 115.0566 cm^3
• 极化性: 39.67554 Å^3
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.44
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 7