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

• ChemBase编号: 497103
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC2)CCOc1c(cc(cc1)C)C)C(=O)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-15-4-5-19(16(2)12-15)27-11-10-22-8-6-21(7-9-22)13-18(20(25)26)23(14-21)17(3)24/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,25,26)
• InChIKey: XQEGXNXKFGXWSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6797822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5650898
• LogD (pH = 7.4): -0.5722854
• Log P: -0.561752
• 摩尔折射率: 103.6594 cm^3
• 极化性: 40.275093 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: 2.32
• LOG S: -3.91
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5