8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 617676
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C18H26N2O3/c1-13-11-19-15(14(2)17(13)22-3)12-20-9-8-18(6-4-10-23-18)7-5-16(20)21/h11H,4-10,12H2,1-3H3
• InChIKey: FKSUPZJNVGBCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)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): 0.5532528
• LogD (pH = 7.4): 1.4469513
• Log P: 1.5038283
• 摩尔折射率: 88.6434 cm^3
• 极化性: 34.34179 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3