8-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 462922
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-3-4-14-11-15(5-6-17(14)26-2)18(23)22-9-7-20(8-10-22)12-16(19(24)25)21-13-20/h3,5-6,11,16,21H,1,4,7-10,12-13H2,2H3,(H,24,25)
• InChIKey: HIQOUHJVAMMYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-allyl-4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4609298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5606111
• LogD (pH = 7.4): -0.56066316
• Log P: -0.56059086
• 摩尔折射率: 99.1511 cm^3
• 极化性: 38.124886 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.12
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5