2-cyclopropanecarbonyl-8-[(2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 734067
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(cc(cc1C)C)C)CC2
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C23H32N2O3/c1-15-10-16(2)19(17(3)11-15)13-24-8-6-23(7-9-24)12-20(22(27)28)25(14-23)21(26)18-4-5-18/h10-11,18,20H,4-9,12-14H2,1-3H3,(H,27,28)
• InChIKey: JWZBXLTXLZMUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(2,4,6-trimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(mesitylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6722472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.807468
• LogD (pH = 7.4): 0.81057096
• Log P: 0.81177527
• 摩尔折射率: 110.1602 cm^3
• 极化性: 42.46058 Å^3
• 极化表面积: 60.85 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: 2.76
• LOG S: -4.36
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4