8-[(1-ethyl-1H-indol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 540850
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c3ccn(c3ccc1)CC)CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-3-24-10-7-16-15(5-4-6-18(16)24)14-23-11-8-21(9-12-23)17(20(26)27)13-19(25)22(21)2/h4-7,10,17H,3,8-9,11-14H2,1-2H3,(H,26,27)
• InChIKey: ZDZDBYBXSNCUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-indol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(1-ethylindol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(1-ethyl-1H-indol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.013806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3634303
• LogD (pH = 7.4): -1.3580528
• Log P: -1.35461
• 摩尔折射率: 103.9256 cm^3
• 极化性: 41.171722 Å^3
• 极化表面积: 65.78 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4