2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 693384
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(N2CCC3(CN(C(=O)CC3)CCCOC)CC2)nccc1)C(=O)N(C)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)c2ncccc2C(=O)N(C)C)CCC1=O
• InChI: InChI=1S/C21H32N4O3/c1-23(2)20(27)17-6-4-11-22-19(17)24-13-9-21(10-14-24)8-7-18(26)25(16-21)12-5-15-28-3/h4,6,11H,5,7-10,12-16H2,1-3H3
• InChIKey: YSHKRTZHVYSGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5097076
• LogD (pH = 7.4): 0.65142447
• Log P: 0.6535948
• 摩尔折射率: 110.586 cm^3
• 极化性: 41.490776 Å^3
• 极化表面积: 65.98 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: 0
• Log P: -0.29
• LOG S: -3.1
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6