N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 371353
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)19(24)15-23-18-11-10-17(20(23)25)13-22(14-18)12-6-9-16-7-4-3-5-8-16/h3-9,17-18H,10-15H2,1-2H3/b9-6+/t17-,18+/m0/s1
• InChIKey: ZJVXKBGVLRFFCV-WMHOYKDJSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(2E)-3-phenyl-2-propen-1-yl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

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): -0.6239939
• LogD (pH = 7.4): 1.0269223
• Log P: 1.4006208
• 摩尔折射率: 100.1642 cm^3
• 极化性: 38.428288 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: 1.61
• LOG S: -3.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5