2-[2-(dimethylamino)ethyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647050
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c(c(ncn1)C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2ncnc(c2C)C)CCC1=O)C
• InChI: InChI=1S/C19H31N5O/c1-15-16(2)20-14-21-18(15)24-9-5-7-19(13-24)8-6-17(25)23(12-19)11-10-22(3)4/h14H,5-13H2,1-4H3
• InChIKey: BLMTWWYBLFHXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(5,6-dimethyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8707777
• LogD (pH = 7.4): 0.34590092
• Log P: 1.4561237
• 摩尔折射率: 102.1243 cm^3
• 极化性: 38.42117 Å^3
• 极化表面积: 52.57 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: 1.46
• LOG S: -2.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4