2-cyclopentyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 344228
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc(cc(n1)C)NC)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-15-12-17(21-2)23-19(22-15)24-11-5-9-20(13-24)10-8-18(26)25(14-20)16-6-3-4-7-16/h12,16H,3-11,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: UDYXMLPLYDQCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[4-methyl-6-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64954716
• LogD (pH = 7.4): 1.904101
• Log P: 2.4303238
• 摩尔折射率: 105.617 cm^3
• 极化性: 39.2266 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.42
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3