8-[(3,4-dimethoxypyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 776044
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(nccc1OC)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C17H24N2O4/c1-21-14-5-9-18-13(16(14)22-2)12-19-10-8-17(6-3-11-23-17)7-4-15(19)20/h5,9H,3-4,6-8,10-12H2,1-2H3
• InChIKey: KYCYYKNVMIUZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxypyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3,4-dimethoxypyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10141626
• LogD (pH = 7.4): 0.31568098
• Log P: 0.3193143
• 摩尔折射率: 85.0242 cm^3
• 极化性: 33.355236 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.42
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4