3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide

• ChemBase编号: 473238
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-18-7-6-8-20(26)24(18)12-9-19(25)22-17-21(10-4-2-3-5-11-21)23-13-15-27-16-14-23/h6-8H,2-5,9-17H2,1H3,(H,22,25)
• InChIKey: OGDPERXKLWCGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[(1-morpholin-4-ylcycloheptyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.902305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59864455
• LogD (pH = 7.4): 1.0941097
• Log P: 1.5420922
• 摩尔折射率: 108.8624 cm^3
• 极化性: 41.376625 Å^3
• 极化表面积: 61.88 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: 1.46
• LOG S: -3.19
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6