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

• ChemBase编号: 476802
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C(C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)21-23-12-18(13-24-21)14-25-9-7-22(8-10-25)6-5-20(27)26(16-22)15-19-4-3-11-28-19/h12-13,17,19H,3-11,14-16H2,1-2H3
• InChIKey: GWVGNGJKWPNJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-isopropylpyrimidin-5-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-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): -0.5069499
• LogD (pH = 7.4): 1.2662004
• Log P: 1.9570273
• 摩尔折射率: 110.5076 cm^3
• 极化性: 42.848488 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 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: -2.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5