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

• ChemBase编号: 341855
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc3c(cc1)cccc3)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-16(25)24-15-22(13-20(24)21(26)27)8-10-23(11-9-22)14-17-6-7-18-4-2-3-5-19(18)12-17/h2-7,12,20H,8-11,13-15H2,1H3,(H,26,27)
• InChIKey: JSXNTHQVMNPBLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6143181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5222599
• LogD (pH = 7.4): -0.5222449
• Log P: -0.5192098
• 摩尔折射率: 104.0876 cm^3
• 极化性: 41.718433 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: 2.25
• LOG S: -3.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3