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

• ChemBase编号: 750358
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-16-21-22-20(25-16)15-24-13-18-9-10-19(24)14-23(12-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19+/m0/s1
• InChIKey: FGJCSHPSFRPKFN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-phenylpropyl)-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): -1.4425157
• LogD (pH = 7.4): -0.19224675
• Log P: 1.9672222
• 摩尔折射率: 101.1341 cm^3
• 极化性: 38.56907 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.22
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6