2-[2-(dimethylamino)ethyl]-9-(4,6-dimethylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853641
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)c(cc(nc1)C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2cnc(cc2C)C)CCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-16-13-17(2)22-14-18(16)20(27)24-9-7-21(8-10-24)6-5-19(26)25(15-21)12-11-23(3)4/h13-14H,5-12,15H2,1-4H3
• InChIKey: UXONMJFOBPXUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(4,6-dimethylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(4,6-dimethylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(4,6-dimethylpyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4773552
• LogD (pH = 7.4): -0.50158924
• Log P: 0.6015452
• 摩尔折射率: 107.5868 cm^3
• 极化性: 41.012516 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4