9-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 602509
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCC2(CC1)OCCCC2OC)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H25N3O4/c1-12-11-14(16-13(2)21-26-17(16)20-12)18(23)22-8-6-19(7-9-22)15(24-3)5-4-10-25-19/h11,15H,4-10H2,1-3H3
• InChIKey: IADHNBSVYGQUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37073362
• LogD (pH = 7.4): 0.37073532
• Log P: 0.37073532
• 摩尔折射率: 96.298 cm^3
• 极化性: 37.026356 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 2