8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 491153
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-13-7-12(8-14(9-13)25-2)16(21)20-5-3-18(4-6-20)10-15(17(22)23)19-11-18/h7-9,15,19H,3-6,10-11H2,1-2H3,(H,22,23)
• InChIKey: NKTRUFZQMSDWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.412977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8168504
• LogD (pH = 7.4): -1.816906
• Log P: -1.8168325
• 摩尔折射率: 91.327 cm^3
• 极化性: 35.409546 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -4.59
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4