2-cyclopentyl-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 652993
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)C
• InChI: InChI=1S/C22H34N4O/c1-4-19-16(2)23-17(3)24-21(19)25-13-7-11-22(14-25)12-10-20(27)26(15-22)18-8-5-6-9-18/h18H,4-15H2,1-3H3
• InChIKey: ZFHLEPDUYXRXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(5-ethyl-2,6-dimethyl-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): 2.6517832
• LogD (pH = 7.4): 3.8082907
• Log P: 3.894452
• 摩尔折射率: 109.7438 cm^3
• 极化性: 41.61167 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: 3.62
• LOG S: -4.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3