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

• ChemBase编号: 349458
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3n[nH]c(c3C)C)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)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-12-13(2)20-21-16(12)7-8-17(25)23-9-14-5-6-15(10-23)24(19(14)27)11-18(26)22(3)4/h14-15H,5-11H2,1-4H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: RUYBUBNJDOKOCT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5371216
• LogD (pH = 7.4): -0.5368855
• Log P: -0.53688246
• 摩尔折射率: 102.2816 cm^3
• 极化性: 38.66981 Å^3
• 极化表面积: 89.61 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: 1
• Log P: 0.03
• LOG S: -3.27
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5