2-[2-(dimethylamino)ethyl]-9-(2,4-dimethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 636888
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)c(nc(nc1)C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2cnc(nc2C)C)CCC1=O)C
• InChI: InChI=1S/C20H31N5O2/c1-15-17(13-21-16(2)22-15)19(27)24-9-7-20(8-10-24)6-5-18(26)25(14-20)12-11-23(3)4/h13H,5-12,14H2,1-4H3
• InChIKey: QYOCJGOYMYCFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2,4-dimethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2,4-dimethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-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): -2.909645
• LogD (pH = 7.4): -1.1266649
• Log P: -0.026861351
• 摩尔折射率: 105.9912 cm^3
• 极化性: 40.13721 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4