1-{9-[(2-methoxypyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-4-methylpentan-1-one

• ChemBase编号: 862881
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCC(C)C)CCC2(CC1)CCN(Cc1cnc(nc1)OC)CC2
• Canonical SMILES: COc1ncc(cn1)CN1CCC2(CC1)CCN(CC2)C(=O)CCC(C)C
• InChI: InChI=1S/C21H34N4O2/c1-17(2)4-5-19(26)25-12-8-21(9-13-25)6-10-24(11-7-21)16-18-14-22-20(27-3)23-15-18/h14-15,17H,4-13,16H2,1-3H3
• InChIKey: ZALVLRLAFSDONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(2-methoxypyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-4-methylpentan-1-one
• IUPAC传统名: 1-{9-[(2-methoxypyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-4-methylpentan-1-one
• 别名: 3-[(2-methoxypyrimidin-5-yl)methyl]-9-(4-methylpentanoyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5860032
• LogD (pH = 7.4): 1.1637582
• Log P: 2.2963696
• 摩尔折射率: 108.0135 cm^3
• 极化性: 41.80433 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: 2.12
• LOG S: -3.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6