(1s,4s)-4-hydroxy-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)cyclohexane-1-carboxamide

• ChemBase编号: 655913
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)[C@@H]1CC[C@@H](CC1)O)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)[C@@H]1CC[C@@H](CC1)O)C
• InChI: InChI=1S/C18H31N5O2/c1-12(2)11-15(20-18(25)13-3-5-14(24)6-4-13)17-22-21-16-7-8-19-9-10-23(16)17/h12-15,19,24H,3-11H2,1-2H3,(H,20,25)/t13-,14+,15?
• InChIKey: OBYATSGQSCXLNI-YIONKMFJSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.120632
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6466627
• LogD (pH = 7.4): -1.1615161
• Log P: 0.38244286
• 摩尔折射率: 97.7145 cm^3
• 极化性: 37.483566 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.17
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5