9-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 703482
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C(=O)(N1CCC2(CCC1)CCNCC2)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H25N5O/c26-19(17-14-23-18(24-15-17)16-2-8-21-9-3-16)25-12-1-4-20(7-13-25)5-10-22-11-6-20/h2-3,8-9,14-15,22H,1,4-7,10-13H2
• InChIKey: ICVIQRUTLMUPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2278585
• LogD (pH = 7.4): -1.6670821
• Log P: 1.1284058
• 摩尔折射率: 111.8452 cm^3
• 极化性: 39.240997 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: 0.46
• LOG S: -2.15
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2