2-cyclopentyl-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695216
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C20H30N4O/c1-16-21-12-17(13-22-16)14-23-10-8-20(9-11-23)7-6-19(25)24(15-20)18-4-2-3-5-18/h12-13,18H,2-11,14-15H2,1H3
• InChIKey: YQHZNQMEMKRNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(2-methylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7446793
• LogD (pH = 7.4): 1.0301249
• Log P: 1.7309401
• 摩尔折射率: 99.4647 cm^3
• 极化性: 38.47179 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3