8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 593651
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)C)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-4-5-15(10-14(13)2)17(22)21-8-6-19(7-9-21)11-16(18(23)24)20(3)12-19/h4-5,10,16H,6-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: QWRDYXUXOPPFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3491557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35078883
• LogD (pH = 7.4): -0.35161334
• Log P: -0.35079482
• 摩尔折射率: 93.7777 cm^3
• 极化性: 35.690437 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.71
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2