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

• ChemBase编号: 549137
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCCOc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21(2)20(24)16-22-13-17-9-10-18(15-22)23(14-17)11-6-12-25-19-7-4-3-5-8-19/h3-5,7-8,17-18H,6,9-16H2,1-2H3/t17-,18+/m0/s1
• InChIKey: LAAJSRWAJSXLHV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8470582
• LogD (pH = 7.4): -0.16903758
• Log P: 1.4297774
• 摩尔折射率: 100.9774 cm^3
• 极化性: 39.594322 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.6
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7