8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 861972
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-3-13-4-5-14(19-11-13)12-21-8-6-18(7-9-21)15(17(23)24)10-16(22)20(18)2/h4-5,11,15H,3,6-10,12H2,1-2H3,(H,23,24)
• InChIKey: IURKOCRHORXJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-ethylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.02

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.683453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.161711
• LogD (pH = 7.4): -2.406099
• Log P: -2.168491
• 摩尔折射率: 90.1569 cm^3
• 极化性: 35.096317 Å^3
• 极化表面积: 73.74 Å^2