8-acetyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 505126
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H25N3O5/c1-12(22)20-5-3-18(4-6-20)8-14(17(24)25)21(11-18)10-13-7-15(23)16(26-2)9-19-13/h7,9,14H,3-6,8,10-11H2,1-2H3,(H,19,23)(H,24,25)
• InChIKey: XOGBOHHIWDAMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.0524902
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0925345
• LogD (pH = 7.4): -3.3330846
• Log P: -3.088592
• 摩尔折射率: 93.4024 cm^3
• 极化性: 36.51876 Å^3
• 极化表面积: 103.2 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2
• Log P: -2.27
• LOG S: -3.29
• 极化表面积: 103.2 Å^2