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

• ChemBase编号: 626746
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-10-20(11-17(12,23)13-6-5-7-13)16(22)15-19-18-14-8-3-2-4-9-21(14)15/h12-13,23H,2-11H2,1H3/t12-,17+/m1/s1
• InChIKey: WCSQERBFPYBHHU-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.919011
• LogD (pH = 7.4): 0.9190796
• Log P: 0.9190806
• 摩尔折射率: 88.7206 cm^3
• 极化性: 33.203278 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: 0.64
• LOG S: -2.07
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2