2-cyclopentyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 859009
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncncc1CCC)CCC2)C1CCCC1
• Canonical SMILES: CCCc1cncnc1N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-2-6-17-13-22-16-23-20(17)24-12-5-10-21(14-24)11-9-19(26)25(15-21)18-7-3-4-8-18/h13,16,18H,2-12,14-15H2,1H3
• InChIKey: QICHHPLWDPNCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(5-propyl-4-pyrimidinyl)-2,8-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): 3.4122355
• LogD (pH = 7.4): 3.5478868
• Log P: 3.5499482
• 摩尔折射率: 105.1289 cm^3
• 极化性: 39.92512 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4