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

• ChemBase编号: 695940
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)C
• InChI: InChI=1S/C21H32N4O/c1-3-17-13-22-16(2)23-20(17)24-12-6-10-21(14-24)11-9-19(26)25(15-21)18-7-4-5-8-18/h13,18H,3-12,14-15H2,1-2H3
• InChIKey: DDPZDKASFVQRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(5-ethyl-2-methyl-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): 3.03528
• LogD (pH = 7.4): 3.6739297
• Log P: 3.6937244
• 摩尔折射率: 105.1523 cm^3
• 极化性: 39.848446 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3