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

• ChemBase编号: 528068
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ncnc3)CCC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O3/c1-4-5-16-15(8-20-12-21-16)19(27)23-9-13-6-7-14(10-23)24(18(13)26)11-17(25)22(2)3/h8,12-14H,4-7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: TXMLVMJFQVURBD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.49975094
• LogD (pH = 7.4): -0.49973506
• Log P: -0.49973485
• 摩尔折射率: 100.6584 cm^3
• 极化性: 38.103603 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.532808
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: -0.99
• LOG S: -2.39
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0