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

• ChemBase编号: 447054
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-27-17-6-2-15(3-7-17)13-22-10-8-21(9-11-22)12-18(20(25)26)23(14-21)19(24)16-4-5-16/h2-3,6-7,16,18H,4-5,8-14H2,1H3,(H,25,26)
• InChIKey: FCXBMFMQIAZUKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.636649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88881826
• LogD (pH = 7.4): -0.8985284
• Log P: -0.88588345
• 摩尔折射率: 101.4998 cm^3
• 极化性: 39.699253 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5