2-[2-(dimethylamino)ethyl]-9-(5,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 645551
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2ncnc(c2C)C)CCC1=O)C
• InChI: InChI=1S/C19H31N5O/c1-15-16(2)20-14-21-18(15)23-9-7-19(8-10-23)6-5-17(25)24(13-19)12-11-22(3)4/h14H,5-13H2,1-4H3
• InChIKey: ZZOBXMFAQIQBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(5,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(5,6-dimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(5,6-dimethylpyrimidin-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): -2.0299206
• LogD (pH = 7.4): 0.18986943
• Log P: 1.3002163
• 摩尔折射率: 102.2783 cm^3
• 极化性: 38.42118 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: 1.38
• LOG S: -2.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4