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

• ChemBase编号: 323783
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)/C=C/c2ccccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-21(2)20(25)15-22-12-17-8-10-18(14-22)23(13-17)19(24)11-9-16-6-4-3-5-7-16/h3-7,9,11,17-18H,8,10,12-15H2,1-2H3/b11-9+/t17-,18+/m0/s1
• InChIKey: LPPJSWAKFNFKMD-QWXXHLNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5577229
• LogD (pH = 7.4): 1.0239114
• Log P: 1.3120943
• 摩尔折射率: 100.2472 cm^3
• 极化性: 38.42715 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4