8-[(6-methoxynaphthalen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 333559
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc3c(cc(cc3)OC)cc1)CC2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-27-17-5-4-15-10-14(2-3-16(15)11-17)13-23-8-6-21(7-9-23)18(20(25)26)12-19(24)22-21/h2-5,10-11,18H,6-9,12-13H2,1H3,(H,22,24)(H,25,26)
• InChIKey: YUSDMQXFLDROAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-methoxynaphthalen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(6-methoxynaphthalen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(6-methoxy-2-naphthyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9523518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4307401
• LogD (pH = 7.4): -1.4357376
• Log P: -1.4243088
• 摩尔折射率: 101.2105 cm^3
• 极化性: 40.543095 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.41
• LOG S: -3.09
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4