(1S,5R)-6-benzyl-3-(pent-2-yn-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 534996
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC#CCC)Cc1ccccc1
• Canonical SMILES: CCC#CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O/c1-2-3-7-12-20-14-17-10-11-18(15-20)21(19(17)22)13-16-8-5-4-6-9-16/h4-6,8-9,17-18H,2,10-15H2,1H3/t17-,18+/m0/s1
• InChIKey: CEJSGYVBKMGIKN-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1245224
• LogD (pH = 7.4): 2.7879343
• Log P: 3.181394
• 摩尔折射率: 89.8274 cm^3
• 极化性: 34.45896 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5