8-[(6-ethoxypyridin-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 718620
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-3-25-15-5-4-13(11-19-15)12-21-8-6-18(7-9-21)14(17(23)24)10-16(22)20(18)2/h4-5,11,14H,3,6-10,12H2,1-2H3,(H,23,24)
• InChIKey: UYJPYMKMNPNYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-ethoxypyridin-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(6-ethoxypyridin-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(6-ethoxy-3-pyridinyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.6696105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4464333
• LogD (pH = 7.4): -2.5414124
• Log P: -2.4460442
• 摩尔折射率: 92.5622 cm^3
• 极化性: 35.87753 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.55
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5