4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 773172
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H30N6O2/c1-14-15(12-20-18(21-14)22(2)3)17(27)25-11-10-24(5)19(13-25)7-6-16(26)23(4)9-8-19/h12H,6-11,13H2,1-5H3
• InChIKey: UIRXUNMZEFJXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4012203
• LogD (pH = 7.4): -0.7477051
• Log P: -0.37091514
• 摩尔折射率: 106.2211 cm^3
• 极化性: 39.525562 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2