2-(2-methoxyethyl)-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 473604
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C(C)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2cnc(nc2)C(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-16(2)19-21-12-17(13-22-19)14-23-8-6-20(7-9-23)5-4-18(25)24(15-20)10-11-26-3/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: GFNRTBNMLWSEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-isopropylpyrimidin-5-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-isopropylpyrimidin-5-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94273376
• LogD (pH = 7.4): 0.83041656
• Log P: 1.5212435
• 摩尔折射率: 103.2964 cm^3
• 极化性: 39.894337 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6