2-[(1S,5R)-6-[3-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 653918
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-21(2)17-7-5-6-16(10-17)20(26)24-12-15-8-9-18(24)13-23(11-15)14-19(25)22(3)4/h5-7,10,15,18H,8-9,11-14H2,1-4H3/t15-,18+/m0/s1
• InChIKey: IOJVZJCCRXVYCL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[3-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[3-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[3-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7997822
• LogD (pH = 7.4): 0.6994095
• Log P: 0.91488063
• 摩尔折射率: 104.9301 cm^3
• 极化性: 39.51813 Å^3
• 极化表面积: 47.1 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: 0.7
• LOG S: -2.41
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4