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

• ChemBase编号: 349595
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(nc(c1)C)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2cc(C)nc(c2)C)CCC1=O)C
• InChI: InChI=1S/C20H32N4O/c1-16-13-18(14-17(2)21-16)23-9-7-20(8-10-23)6-5-19(25)24(15-20)12-11-22(3)4/h13-14H,5-12,15H2,1-4H3
• InChIKey: FBQNDJITAZBMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2,6-dimethylpyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2,6-dimethylpyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(2,6-dimethylpyridin-4-yl)-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): -3.7366872
• LogD (pH = 7.4): -1.68785
• Log P: 1.0295454
• 摩尔折射率: 102.6939 cm^3
• 极化性: 39.313374 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.54
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4