2-(azepan-1-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 414025
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)CN1CCCCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CN1CCCCCC1)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c24-18-6-5-17(21-18)14-23(13-16-7-9-20-10-8-16)19(25)15-22-11-3-1-2-4-12-22/h7-10,17H,1-6,11-15H2,(H,21,24)/t17-/m0/s1
• InChIKey: AFEBNKKQHGTYAB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-azepan-1-yl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.316779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.204931
• LogD (pH = 7.4): -0.35418642
• Log P: 0.41893062
• 摩尔折射率: 96.8461 cm^3
• 极化性: 37.69644 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6