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

• ChemBase编号: 713980
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)16(22)10-19(9-12(16)3)15(21)14-18-17-13-7-5-4-6-8-20(13)14/h11-12,22H,4-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: CEZURTWVJVOJHU-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-3-(propan-2-yl)-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-isopropyl-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-isopropyl-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: 13.951145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9381682
• LogD (pH = 7.4): 0.93823683
• Log P: 0.93823785
• 摩尔折射率: 85.9218 cm^3
• 极化性: 32.087387 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: 0.59
• LOG S: -1.94
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2