2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetic acid

• ChemBase编号: 819981
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)O)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CN1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O3/c18-14-3-1-13(2-4-14)10-20-12-17(9-15(20)21)5-7-19(8-6-17)11-16(22)23/h1-4H,5-12H2,(H,22,23)
• InChIKey: OOHYTFIOVHMSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetic acid
• IUPAC传统名: {2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetic acid
• 别名: [2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5558057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2930892
• LogD (pH = 7.4): -1.2960043
• Log P: -1.2931429
• 摩尔折射率: 88.0512 cm^3
• 极化性: 34.274136 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.18
• LOG S: -5.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4