3-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 688034
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N2CCC3(CC2)CCNCC3)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H25N5O/c1-15-17(14-23-18(24-15)16-3-2-8-22-13-16)19(26)25-11-6-20(7-12-25)4-9-21-10-5-20/h2-3,8,13-14,21H,4-7,9-12H2,1H3
• InChIKey: GNDFMZAMFGEYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.5]undecane
• 别名: 3-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4537334
• LogD (pH = 7.4): -1.8866266
• Log P: 0.9088945
• 摩尔折射率: 111.8357 cm^3
• 极化性: 39.164295 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2