8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 707021
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(c(cn1)C)OC)C)CC2)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H25N3O3/c1-12-9-18-14(13(2)15(12)22-4)10-20-7-5-17(6-8-20)11-19(3)16(21)23-17/h9H,5-8,10-11H2,1-4H3
• InChIKey: GMPGDHFMCYKWBQ-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[4.5]decan-2-one
• IUPAC传统名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37573987
• LogD (pH = 7.4): 1.035049
• Log P: 1.272849
• 摩尔折射率: 87.7337 cm^3
• 极化性: 34.03332 Å^3

Provided by Chembridge

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.97