N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 464643
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccncc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C19H26N4O3/c1-21(2)18(25)13-23-16-5-4-15(19(23)26)11-22(12-16)17(24)6-3-14-7-9-20-10-8-14/h7-10,15-16H,3-6,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: LYNPDLAILFINEX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[3-(4-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76220345
• LogD (pH = 7.4): -0.64737856
• Log P: -0.6456376
• 摩尔折射率: 96.6702 cm^3
• 极化性: 37.410313 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.41
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5