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

• ChemBase编号: 569460
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)nccc1N(C)C
• Canonical SMILES: CN(CCN1CC2(CCC1=O)CCN(CC2)c1nccc(n1)N(C)C)C
• InChI: InChI=1S/C19H32N6O/c1-22(2)13-14-25-15-19(7-5-17(25)26)8-11-24(12-9-19)18-20-10-6-16(21-18)23(3)4/h6,10H,5,7-9,11-15H2,1-4H3
• InChIKey: TVMRPGBQXOZETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[4-(dimethylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[4-(dimethylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[4-(dimethylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6022255
• LogD (pH = 7.4): 0.20841055
• Log P: 1.4422545
• 摩尔折射率: 107.0202 cm^3
• 极化性: 39.71742 Å^3
• 极化表面积: 55.81 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: 2.34
• LOG S: -3.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5