8-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 730995
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c23-15-9-19-12-2-1-11(7-13(12)21-15)16(24)22-5-3-18(4-6-22)8-14(17(25)26)20-10-18/h1-2,7,14,19-20H,3-6,8-10H2,(H,21,23)(H,25,26)
• InChIKey: WDHUKUNCJPXUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3-oxo-2,4-dihydro-1H-quinoxaline-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(3-oxo-1,2,3,4-tetrahydro-6-quinoxalinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4915102
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0897057
• LogD (pH = 7.4): -3.089746
• Log P: -3.089673
• 摩尔折射率: 96.8983 cm^3
• 极化性: 35.687233 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.22
• LOG S: -4.15
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 2