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

• ChemBase编号: 725768
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C20H25N3O3/c1-21-8-5-15-4-3-14(11-17(15)21)13-23-9-6-20(7-10-23)16(19(25)26)12-18(24)22(20)2/h3-5,8,11,16H,6-7,9-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: DQNKECJEJRIRGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.9882758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7170633
• LogD (pH = 7.4): -1.7208492
• Log P: -1.7100432
• 摩尔折射率: 99.177 cm^3
• 极化性: 39.329094 Å^3
• 极化表面积: 65.78 Å^2