8-(2,6-dimethoxypyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 574068
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C18H25N3O4/c1-4-20-12-18(11-15(20)22)7-9-21(10-8-18)17(23)13-5-6-14(24-2)19-16(13)25-3/h5-6H,4,7-12H2,1-3H3
• InChIKey: FGPARTOTTYQSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethoxypyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,6-dimethoxypyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7239176
• LogD (pH = 7.4): 0.72392094
• Log P: 0.723921
• 摩尔折射率: 93.636 cm^3
• 极化性: 35.531452 Å^3
• 极化表面积: 71.97 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: 1.82
• LOG S: -3.29
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4