2-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 404755
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCC2(C1)CCCNC2=O)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-14-15(12-21-18(22-14)23-9-3-2-4-10-23)16(25)24-11-7-19(13-24)6-5-8-20-17(19)26/h12H,2-11,13H2,1H3,(H,20,26)
• InChIKey: OLMQDRHMEAUJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.677969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8436995
• LogD (pH = 7.4): 0.8445164
• Log P: 0.84452707
• 摩尔折射率: 100.4184 cm^3
• 极化性: 37.27688 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.37
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2