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

• ChemBase编号: 672834
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)C1CC1)CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H26N2O4/c25-20(15-5-6-15)24-14-22(12-18(24)21(26)27)7-9-23(10-8-22)13-17-11-16-3-1-2-4-19(16)28-17/h1-4,11,15,18H,5-10,12-14H2,(H,26,27)
• InChIKey: YCSQSHKOTXNQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.968617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65705687
• LogD (pH = 7.4): -0.65533996
• Log P: -0.65019625
• 摩尔折射率: 103.7552 cm^3
• 极化性: 41.543423 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.56
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4