2-[(1S,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 597426
• 分子式: C17H24Cl2N4O
• 平均质量: 371.30466
• 单一同位素质量: 370.13271677
• SMILES: N1(Cc2c(Cl)cncc2Cl)[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)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H24Cl2N4O/c1-21(2)17(24)11-22-7-12-3-4-13(9-22)23(8-12)10-14-15(18)5-20-6-16(14)19/h5-6,12-13H,3-4,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: UNCOAUFSAQORAV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(3,5-dichloro-4-pyridinyl)methyl]-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): -1.0821574
• LogD (pH = 7.4): 0.6900325
• Log P: 1.4406581
• 摩尔折射率: 97.6251 cm^3
• 极化性: 38.135986 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4