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

• ChemBase编号: 566373
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)NCc1occc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)NCc1ccco1
• InChI: InChI=1S/C18H27N3O4/c1-2-7-21-13-18(11-15(21)16(22)23)5-8-20(9-6-18)17(24)19-12-14-4-3-10-25-14/h3-4,10,15H,2,5-9,11-13H2,1H3,(H,19,24)(H,22,23)
• InChIKey: AMDPWLSDFAPSIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -4.95
• 极化表面积: 86.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.6156621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6777455
• LogD (pH = 7.4): -1.6779279
• Log P: -1.6777196
• 摩尔折射率: 92.8743 cm^3
• 极化性: 35.95042 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5