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

• ChemBase编号: 592137
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H26N4O/c1-2-4-15(5-3-1)10-23-11-16-6-9-18(13-23)24(12-16)14-19-21-22-20(25-19)17-7-8-17/h1-5,16-18H,6-14H2/t16-,18+/m0/s1
• InChIKey: MCPSTNXDJJLRKC-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.807862
• LogD (pH = 7.4): 1.0762974
• Log P: 2.0137885
• 摩尔折射率: 99.1773 cm^3
• 极化性: 37.91183 Å^3
• 极化表面积: 45.4 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: 1.93
• LOG S: -2.31
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5