2-[(1S,5R)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 642905
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2C(=O)N(CC(=O)N(C)C)[C@@H](C1)CC2
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-6-23-13(2)9-17(14(23)3)20(27)22-10-15-7-8-16(11-22)24(19(15)26)12-18(25)21(4)5/h9,15-16H,6-8,10-12H2,1-5H3/t15-,16+/m0/s1
• InChIKey: SVTNCWMHWYIQOF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20679134
• LogD (pH = 7.4): 0.2067916
• Log P: 0.2067916
• 摩尔折射率: 104.8782 cm^3
• 极化性: 39.255775 Å^3
• 极化表面积: 65.86 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: -0.06
• LOG S: -3.19
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 4