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

• ChemBase编号: 544557
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2cc(nc(n2)C)C(C)C)CCC1=O)C
• InChI: InChI=1S/C21H35N5O/c1-16(2)18-14-19(23-17(3)22-18)25-10-8-21(9-11-25)7-6-20(27)26(15-21)13-12-24(4)5/h14,16H,6-13,15H2,1-5H3
• InChIKey: JVIJHHAKVYKXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(6-isopropyl-2-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(6-isopropyl-2-methylpyrimidin-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): -1.3305188
• LogD (pH = 7.4): 1.5635538
• Log P: 2.738703
• 摩尔折射率: 111.0629 cm^3
• 极化性: 42.10193 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: 2.08
• LOG S: -3.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5