1-[(1S,5R)-6-[4-(diethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 579206
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CC
• InChI: InChI=1S/C20H29N3O2/c1-4-21(5-2)18-10-7-17(8-11-18)20(25)23-13-16-6-9-19(23)14-22(12-16)15(3)24/h7-8,10-11,16,19H,4-6,9,12-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: FKEJAUYOSSZUJG-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-(diethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[4-(diethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (4-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)diethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7097111
• LogD (pH = 7.4): 1.7366437
• Log P: 1.7369981
• 摩尔折射率: 100.9983 cm^3
• 极化性: 37.989197 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4