(1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 459410
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(N(C)C)cc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-16(2)11-12-25-20-10-7-18(22(25)27)14-24(15-20)21(26)13-17-5-8-19(9-6-17)23(3)4/h5-6,8-9,11,18,20H,7,10,12-15H2,1-4H3/t18-,20+/m0/s1
• InChIKey: NISJRPRXYICUGE-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[4-(dimethylamino)phenyl]acetyl}-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3840528
• LogD (pH = 7.4): 2.477039
• Log P: 2.4783633
• 摩尔折射率: 110.0727 cm^3
• 极化性: 41.648132 Å^3
• 极化表面积: 43.86 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: 3.2
• LOG S: -4.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5