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

• ChemBase编号: 832528
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C19H26N2O5/c1-20-12-19(11-14(20)18(23)24)7-9-21(10-8-19)17(22)13-5-4-6-15(25-2)16(13)26-3/h4-6,14H,7-12H2,1-3H3,(H,23,24)
• InChIKey: IDXFSSKFEONUFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1733332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6930361
• LogD (pH = 7.4): -1.6938689
• Log P: -1.6930479
• 摩尔折射率: 96.6217 cm^3
• 极化性: 37.24508 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.04
• LOG S: -4.8
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4