8-(2H-1,3-benzodioxol-5-ylmethyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 660706
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C21H26N2O5/c24-19(15-2-3-15)23-12-21(10-16(23)20(25)26)5-7-22(8-6-21)11-14-1-4-17-18(9-14)28-13-27-17/h1,4,9,15-16H,2-3,5-8,10-13H2,(H,25,26)
• InChIKey: DNHBSYBSUCWTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5958734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1057626
• LogD (pH = 7.4): -1.1354513
• Log P: -1.1037033
• 摩尔折射率: 100.8035 cm^3
• 极化性: 39.679253 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.08
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4