8-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 678136
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC2(CCN1Cc1nc(C)cc(n1)C)CCCO2
• InChI: InChI=1S/C16H23N3O2/c1-12-10-13(2)18-14(17-12)11-19-8-7-16(5-3-9-21-16)6-4-15(19)20/h10H,3-9,11H2,1-2H3
• InChIKey: ZKZDMOZNKHQFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53530234
• LogD (pH = 7.4): 0.53559554
• Log P: 0.5355993
• 摩尔折射率: 80.1349 cm^3
• 极化性: 30.93469 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.28
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2