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

• ChemBase编号: 832489
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC2)CCOc1ccc(Cl)cc1)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)OCCN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H25ClN2O4/c1-14(23)22-13-19(12-17(22)18(24)25)6-8-21(9-7-19)10-11-26-16-4-2-15(20)3-5-16/h2-5,17H,6-13H2,1H3,(H,24,25)
• InChIKey: QTQOOIFWJUQVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6797814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98751086
• LogD (pH = 7.4): -0.99798787
• Log P: -0.98426694
• 摩尔折射率: 98.3818 cm^3
• 极化性: 38.64793 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.76
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5