9-(3-methoxy-2-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 521944
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C(=O)(c1c(c(OC)ccc1)C)N1CCC2(CC1)CCOCC2
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H25NO3/c1-14-15(4-3-5-16(14)21-2)17(20)19-10-6-18(7-11-19)8-12-22-13-9-18/h3-5H,6-13H2,1-2H3
• InChIKey: SIKVVBBFYZLPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methoxy-2-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(3-methoxy-2-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(3-methoxy-2-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2419043
• LogD (pH = 7.4): 2.2419045
• Log P: 2.2419045
• 摩尔折射率: 87.1492 cm^3
• 极化性: 33.253315 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.16
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2