8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 725539
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc2c(c1)cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c22-16-10-14(17(23)24)18(20-16)4-7-21(8-5-18)11-12-1-2-15-13(9-12)3-6-19-15/h1-3,6,9,14,19H,4-5,7-8,10-11H2,(H,20,22)(H,23,24)
• InChIKey: VRUPFKLMJDRACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(1H-indol-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9301708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1633866
• LogD (pH = 7.4): -2.1693373
• Log P: -2.157303
• 摩尔折射率: 89.3836 cm^3
• 极化性: 35.7269 Å^3
• 极化表面积: 85.43 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: 3
• Log P: 0.19
• LOG S: -3.06
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3