2-acetyl-8-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 496875
• 分子式: C18H22Cl2N2O3
• 平均质量: 385.28488
• 单一同位素质量: 384.10074793
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)Cl)Cl)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H22Cl2N2O3/c1-12(23)22-11-18(9-16(22)17(24)25)4-6-21(7-5-18)10-13-2-3-14(19)15(20)8-13/h2-3,8,16H,4-7,9-11H2,1H3,(H,24,25)
• InChIKey: KYGGZQGOWZTOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(3,4-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(3,4-dichlorobenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5645475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2830128
• LogD (pH = 7.4): -0.46657452
• Log P: -0.28723222
• 摩尔折射率: 97.247 cm^3
• 极化性: 38.052925 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.08
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3