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

• ChemBase编号: 821127
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)OC)CC2)C
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-13-4-5-14(10-16(13)25-3)17(22)21-8-6-19(7-9-21)11-15(18(23)24)20(2)12-19/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: WJCXTHJHLBAEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2962594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0219027
• LogD (pH = 7.4): -1.0227301
• Log P: -1.0219107
• 摩尔折射率: 95.1997 cm^3
• 极化性: 36.46252 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3