1-{4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 496188
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)11-13-24-14-18-5-8-21(24)16-25(15-18)23(28)19-6-9-20(10-7-19)26-12-3-4-22(26)27/h6-7,9-11,18,21H,3-5,8,12-16H2,1-2H3/t18-,21-/m1/s1
• InChIKey: WNKHRMIKOPHNLA-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 43.86 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36638808
• LogD (pH = 7.4): 1.4034306
• Log P: 2.3784695
• 摩尔折射率: 112.7937 cm^3
• 极化性: 42.91818 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4