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

• ChemBase编号: 528956
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C21H35N5O/c1-6-18-16(2)22-17(3)23-20(18)26-11-7-9-21(15-26)10-8-19(27)25(14-21)13-12-24(4)5/h6-15H2,1-5H3
• InChIKey: SJHSTVWZPFIREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2,6-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): -1.5078804
• LogD (pH = 7.4): 1.4330547
• Log P: 2.6190572
• 摩尔折射率: 111.3497 cm^3
• 极化性: 42.02572 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: 2.28
• LOG S: -3.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5