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

• ChemBase编号: 838120
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)11-12-24-19-10-7-17(21(24)26)13-23(14-19)20(25)16-5-8-18(9-6-16)22(3)4/h5-6,8-9,11,17,19H,7,10,12-14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: GNOIZMKUTSRRJK-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.498198
• 摩尔折射率: 106.0213 cm^3
• 极化性: 39.5886 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4942265
• LogD (pH = 7.4): 2.4981477

Provided by Chembridge

• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0