4-{2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 341220
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(C(=O)O)NCC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C19H24N4O5/c24-13-4-2-12(3-5-13)23-16-6-1-11(9-14(16)21-19(23)28)17(25)22-8-7-20-15(10-22)18(26)27/h1,6,9,12-13,15,20,24H,2-5,7-8,10H2,(H,21,28)(H,26,27)/t12-,13-,15?
• InChIKey: HXONDWKHWKLYOY-JOQLWKCKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carbonyl}piperazine-2-carboxylic acid
• 别名: 4-{[1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1054469
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.4124594
• LogD (pH = 7.4): -2.5305767
• Log P: -2.411174
• 摩尔折射率: 101.2515 cm^3
• 极化性: 38.165176 Å^3
• 极化表面积: 122.21 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: 6
• 质子供体: 4
• Log P: -1.09
• LOG S: -4.48
• 极化表面积: 127.66 Å^2
• 可自由旋转的化学键: 3