2-cyclopentyl-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 843962
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-15-13-17(23-19(21-2)22-15)24-11-9-20(10-12-24)8-7-18(26)25(14-20)16-5-3-4-6-16/h13,16H,3-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: BLIFBHBGYCCIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[6-methyl-2-(methylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.997744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46809155
• LogD (pH = 7.4): 1.684571
• Log P: 2.2744164
• 摩尔折射率: 105.771 cm^3
• 极化性: 39.226517 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: 2.01
• LOG S: -3.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3