(2S,4R)-4-{4-[(1-furan-2-yl-N-methylformamido)methyl]-1H-1,2,3-triazol-1-yl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 738585
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1n(cc(n1)CN(C(=O)c1occc1)C)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)c1ccco1)C)C
• InChI: InChI=1S/C17H24N6O3/c1-11(2)19-16(24)14-7-13(8-18-14)23-10-12(20-21-23)9-22(3)17(25)15-5-4-6-26-15/h4-6,10-11,13-14,18H,7-9H2,1-3H3,(H,19,24)/t13-,14+/m1/s1
• InChIKey: PZENKRSHLAELAC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{4-[(1-furan-2-yl-N-methylformamido)methyl]-1H-1,2,3-triazol-1-yl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{4-[(1-furan-2-yl-N-methylformamido)methyl]-1,2,3-triazol-1-yl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{[2-furoyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.953574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4333065
• LogD (pH = 7.4): -2.0398483
• Log P: -0.35173142
• 摩尔折射率: 105.6787 cm^3
• 极化性: 36.0612 Å^3
• 极化表面积: 105.29 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: 2
• Log P: -1.13
• LOG S: -2.17
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 6