3-[(2-cyclohexylpyrimidin-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 728617
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1cnc(nc1)C1CCCCC1)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-25-12-9-22(8-7-20(25)27)10-13-26(14-11-22)17-18-15-23-21(24-16-18)19-5-3-2-4-6-19/h15-16,19H,2-14,17H2,1H3
• InChIKey: XIOLWMGXFSDBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-cyclohexylpyrimidin-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(2-cyclohexylpyrimidin-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-cyclohexylpyrimidin-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18764722
• LogD (pH = 7.4): 1.5939196
• Log P: 2.7048922
• 摩尔折射率: 109.0087 cm^3
• 极化性: 42.155094 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: 1.97
• LOG S: -3.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3