(3S,4R)-4-(3-methylthiophen-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 645119
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-12-7-10-25-16(12)13-6-9-21(11-14(13)23)18(24)17-20-19-15-5-3-2-4-8-22(15)17/h7,10,13-14,23H,2-6,8-9,11H2,1H3/t13-,14-/m1/s1
• InChIKey: UOIFENPATLSHMI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.3615465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.733215
• LogD (pH = 7.4): 1.7332836
• Log P: 1.7332846
• 摩尔折射率: 99.0691 cm^3
• 极化性: 36.58954 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.81
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2