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

• ChemBase编号: 379655
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)NCc1ccco1
• InChI: InChI=1S/C19H25N3O5/c23-16(13-3-4-13)22-12-19(10-15(22)17(24)25)5-7-21(8-6-19)18(26)20-11-14-2-1-9-27-14/h1-2,9,13,15H,3-8,10-12H2,(H,20,26)(H,24,25)
• InChIKey: DKAZBEWIZXLKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(furan-2-ylmethyl)carbamoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(furan-2-ylmethyl)carbamoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-{[(2-furylmethyl)amino]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7886167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5327954
• LogD (pH = 7.4): -3.087165
• Log P: 0.1804191
• 摩尔折射率: 95.2721 cm^3
• 极化性: 36.819515 Å^3
• 极化表面积: 103.09 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: 2
• Log P: 0.04
• LOG S: -3.28
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 4