8-cyclopropanecarbonyl-2-[2-(2,5-dimethylphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 791731
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)C
• InChI: InChI=1S/C23H30N2O4/c1-15-3-4-16(2)18(11-15)12-20(26)25-14-23(13-19(25)22(28)29)7-9-24(10-8-23)21(27)17-5-6-17/h3-4,11,17,19H,5-10,12-14H2,1-2H3,(H,28,29)
• InChIKey: ASECGHUKRFRTCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9465988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8059268
• LogD (pH = 7.4): -0.8221484
• Log P: 2.3667514
• 摩尔折射率: 109.4995 cm^3
• 极化性: 42.24141 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.86
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4