8-(2,6-dimethoxypyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 621263
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C18H25N3O5/c1-20-11-18(10-13(20)17(23)24)6-8-21(9-7-18)16(22)12-4-5-14(25-2)19-15(12)26-3/h4-5,13H,6-11H2,1-3H3,(H,23,24)
• InChIKey: UKRQHVKUAAIXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethoxypyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,6-dimethoxypyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1918709
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.721828
• LogD (pH = 7.4): -1.7226592
• Log P: -1.7218386
• 摩尔折射率: 95.0918 cm^3
• 极化性: 36.392643 Å^3
• 极化表面积: 92.2 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: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.92
• 极化表面积: 92.2 Å^2
• 可自由旋转的化学键: 4