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

• ChemBase编号: 719101
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)NCCc1ccccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c22-16(23)15-12-18(13-20-15)7-10-21(11-8-18)17(24)19-9-6-14-4-2-1-3-5-14/h1-5,15,20H,6-13H2,(H,19,24)(H,22,23)
• InChIKey: WRRHKHLKGGGFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6794276
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4524364
• LogD (pH = 7.4): -1.4524673
• Log P: -1.4524015
• 摩尔折射率: 90.6711 cm^3
• 极化性: 35.363155 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -4.93
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4