(2S,4R)-4-{4-[4-(azepan-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 478331
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1n(cc(n1)c1ccc(CN2CCCCCC2)cc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c1-22-21(28)19-12-18(13-23-19)27-15-20(24-25-27)17-8-6-16(7-9-17)14-26-10-4-2-3-5-11-26/h6-9,15,18-19,23H,2-5,10-14H2,1H3,(H,22,28)/t18-,19+/m1/s1
• InChIKey: PIJXCMIPMSIVOP-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4003315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.545468
• LogD (pH = 7.4): -2.0882418
• Log P: 1.9801087
• 摩尔折射率: 121.2081 cm^3
• 极化性: 43.961964 Å^3
• 极化表面积: 75.08 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: 0.88
• LOG S: -2.74
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5