2-({[(3R,4R)-4-(hydroxymethyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 438081
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C17H29N5O3/c1-20(7-8-23)9-13-10-21(11-14(13)12-24)17(25)16-19-18-15-5-3-2-4-6-22(15)16/h13-14,23-24H,2-12H2,1H3/t13-,14-/m1/s1
• InChIKey: HPRFSWBKDBLCKT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-3-pyrrolidinyl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8027377
• LogD (pH = 7.4): -3.2079933
• Log P: -1.6031137
• 摩尔折射率: 97.1758 cm^3
• 极化性: 36.1051 Å^3
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.69
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 6