2-[(1S,5R)-3-[(4-ethylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 764381
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(cc1)CC)CC(=O)N(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-4-15-5-7-16(8-6-15)11-22-12-17-9-10-18(13-22)23(20(17)25)14-19(24)21(2)3/h5-8,17-18H,4,9-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: HMXINKOATMTDMF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-ethylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(4-ethylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(4-ethylbenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7031484
• LogD (pH = 7.4): 1.05917
• Log P: 1.7486953
• 摩尔折射率: 99.4878 cm^3
• 极化性: 38.514378 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5