2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 381647
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1cc(OC)ccc1)CC2)C(=O)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-14(23)22-13-20(12-17(22)19(25)26)6-8-21(9-7-20)18(24)11-15-4-3-5-16(10-15)27-2/h3-5,10,17H,6-9,11-13H2,1-2H3,(H,25,26)
• InChIKey: KGPBPQPFPCKIJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.834246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2666906
• LogD (pH = 7.4): -2.8438811
• Log P: 0.40244114
• 摩尔折射率: 98.4811 cm^3
• 极化性: 38.31001 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.46
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4