2-[2-(dimethylamino)ethyl]-9-[5-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 459013
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2ncncc2C(C)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O/c1-16(2)17-13-21-15-22-19(17)24-9-7-20(8-10-24)6-5-18(26)25(14-20)12-11-23(3)4/h13,15-16H,5-12,14H2,1-4H3
• InChIKey: XFKATNHUXONGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[5-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(5-isopropylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(5-isopropylpyrimidin-4-yl)-2,9-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): -1.0841674
• LogD (pH = 7.4): 0.7991454
• Log P: 1.9004339
• 摩尔折射率: 106.8364 cm^3
• 极化性: 40.33863 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.36
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5