9-methyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 314113
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCC2(CC1)CCN(C(=O)CC2)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-25-10-6-21(5-4-18(25)27)7-11-26(12-8-21)20(28)17-14-23-19(24-15-17)16-3-2-9-22-13-16/h2-3,9,13-15H,4-8,10-12H2,1H3
• InChIKey: PCNBDORHBZOCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64710003
• LogD (pH = 7.4): 0.6553095
• Log P: 0.65541536
• 摩尔折射率: 116.7654 cm^3
• 极化性: 40.771095 Å^3
• 极化表面积: 79.29 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: -0.12
• LOG S: -3.17
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2