2-[(1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 619927
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(ccc1)CCN)CC(=O)N(C)C
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)19(25)14-24-18-7-6-17(20(24)26)12-23(13-18)11-16-5-3-4-15(10-16)8-9-21/h3-5,10,17-18H,6-9,11-14,21H2,1-2H3/t17-,18+/m0/s1
• InChIKey: MCDDNFMROLMNPQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[3-(2-aminoethyl)benzyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.266206
• LogD (pH = 7.4): -2.791646
• Log P: 0.2051348
• 摩尔折射率: 103.074 cm^3
• 极化性: 40.040497 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.26
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6