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

• ChemBase编号: 733789
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(c(cn1)C)OC)C)CCC2)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H27N3O3/c1-13-10-19-15(14(2)16(13)23-4)11-21-8-5-6-18(7-9-21)12-20(3)17(22)24-18/h10H,5-9,11-12H2,1-4H3
• InChIKey: CSRGRHUDCMULDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35627115
• LogD (pH = 7.4): 1.262458
• Log P: 1.7902116
• 摩尔折射率: 92.3783 cm^3
• 极化性: 35.870632 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.15
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3