8-[(cyclohexylmethyl)carbamoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 400103
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)NCC1CCCCC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C17H29N3O3/c21-15(22)14-10-17(12-19-14)6-8-20(9-7-17)16(23)18-11-13-4-2-1-3-5-13/h13-14,19H,1-12H2,(H,18,23)(H,21,22)
• InChIKey: WIGPWKJIEHXPDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.681384
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3512878
• LogD (pH = 7.4): -1.3513184
• Log P: -1.3512527
• 摩尔折射率: 87.0485 cm^3
• 极化性: 34.26571 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.86
• LOG S: -5.22
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3