8-[2-(1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 788343
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cc1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c23-16-10-14(18(25)26)19(21-16)5-7-22(8-6-19)17(24)9-12-11-20-15-4-2-1-3-13(12)15/h1-4,11,14,20H,5-10H2,(H,21,23)(H,25,26)
• InChIKey: LQPWKVDZUHNJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(1H-indol-3-ylacetyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.0
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: -0.12

JChem

• 摩尔折射率: 93.7641 cm^3
• 极化性: 37.26838 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.217296
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3927177
• LogD (pH = 7.4): -3.112001
• Log P: -0.09038633