(1S,6R)-9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 648194
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C19H20N4O3/c24-16-9-14-7-8-15(10-20-16)23(14)19(25)13-5-1-11(2-6-13)17-21-18(26-22-17)12-3-4-12/h1-2,5-6,12,14-15H,3-4,7-10H2,(H,20,24)/t14-,15+/m1/s1
• InChIKey: DMHHMEFJWWWNAV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.056632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8026252
• LogD (pH = 7.4): 1.8026252
• Log P: 1.8026253
• 摩尔折射率: 105.2122 cm^3
• 极化性: 35.945393 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.41
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3