1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3,3-dimethylbutan-1-one

• ChemBase编号: 767693
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CC(C)(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,3)11-20(24)23-14-17-5-8-18(23)15-22(13-17)12-16-6-9-19(25-4)10-7-16/h6-7,9-10,17-18H,5,8,11-15H2,1-4H3/t17-,18+/m0/s1
• InChIKey: VECSXBYDHNZOKW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3,3-dimethylbutan-1-one
• 别名: (1S*,5R*)-6-(3,3-dimethylbutanoyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.77

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3480258
• LogD (pH = 7.4): 2.1138093
• Log P: 3.1332421
• 摩尔折射率: 101.4582 cm^3
• 极化性: 39.90771 Å^3
• 极化表面积: 32.78 Å^2