(1S,5R)-6-benzyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 670513
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(nn1)C1CC1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c25-20-16-8-9-17(24(20)10-14-4-2-1-3-5-14)12-23(11-16)13-18-21-22-19(26-18)15-6-7-15/h1-5,15-17H,6-13H2/t16-,17+/m0/s1
• InChIKey: GCQGZRPRNMAMOK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55932796
• LogD (pH = 7.4): 1.3264838
• Log P: 1.3542526
• 摩尔折射率: 98.8505 cm^3
• 极化性: 37.603333 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5