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

• ChemBase编号: 411282
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(c(c(cn1)C)OC)C)CC2)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C18H27N3O2/c1-13-10-19-15(14(2)17(13)23-4)11-21-7-5-18(6-8-21)9-16(22)20(3)12-18/h10H,5-9,11-12H2,1-4H3
• InChIKey: KKZBGIFFYZWDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8589647
• LogD (pH = 7.4): 0.69440365
• Log P: 1.0875882
• 摩尔折射率: 91.0283 cm^3
• 极化性: 35.167126 Å^3
• 极化表面积: 45.67 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: 1.43
• LOG S: -2.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3