2-[(1S,5R)-6-[4-(4-methoxyphenyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 651438
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-23(2)22(27)16-24-13-18-7-10-19(15-24)25(14-18)21(26)6-4-5-17-8-11-20(28-3)12-9-17/h8-9,11-12,18-19H,4-7,10,13-16H2,1-3H3/t18-,19+/m0/s1
• InChIKey: KWQWMCMTXRJCEJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[4-(4-methoxyphenyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[4-(4-methoxyphenyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[4-(4-methoxyphenyl)butanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29051158
• LogD (pH = 7.4): 1.259732
• Log P: 1.5184683
• 摩尔折射率: 110.2181 cm^3
• 极化性: 42.954685 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7