4-cyano-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 536293
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC[C@H]1NCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCC[C@@H]1CCCN1)C
• InChI: InChI=1S/C13H18N4O/c1-17-9-10(8-14)7-12(17)13(18)16-6-4-11-3-2-5-15-11/h7,9,11,15H,2-6H2,1H3,(H,16,18)/t11-/m0/s1
• InChIKey: NWNVRHOHAOENAQ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.174056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9523478
• LogD (pH = 7.4): -2.858782
• Log P: 0.28834054
• 摩尔折射率: 70.0887 cm^3
• 极化性: 26.32067 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.81
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4