N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 350490
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N(C(=O)C1CCCCC1)(CC1=CCCN(C1)C)C[C@H]1NC(=O)CC1
• Canonical SMILES: CN1CCC=C(C1)CN(C(=O)C1CCCCC1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H31N3O2/c1-21-11-5-6-15(12-21)13-22(14-17-9-10-18(23)20-17)19(24)16-7-3-2-4-8-16/h6,16-17H,2-5,7-14H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: WGZVBGDOHLQFIE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.701375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5251447
• LogD (pH = 7.4): 0.24834086
• Log P: 1.1548874
• 摩尔折射率: 96.3087 cm^3
• 极化性: 37.2394 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5