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

• ChemBase编号: 702786
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1n(cc(n1)CN(C(=O)c1cc2c(cc1)cccc2)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)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H24N6O2/c1-22-20(28)19-10-18(11-23-19)27-13-17(24-25-27)12-26(2)21(29)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,13,18-19,23H,10-12H2,1-2H3,(H,22,28)/t18-,19+/m1/s1
• InChIKey: CCOWSRCSEADMRL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-{4-[(N-methyl-1-naphthalen-2-ylformamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-{4-[(N-methyl-1-naphthalen-2-ylformamido)methyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-(4-{[methyl(2-naphthoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-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): -2.2777271
• LogD (pH = 7.4): -0.8848269
• Log P: 0.8041157
• 摩尔折射率: 120.5706 cm^3
• 极化性: 42.92141 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.75
• LOG S: -2.73
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5