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

• ChemBase编号: 775288
• 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)c3n(C4CC4)ccc3)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)c1cccn1C1CC1)C
• InChI: InChI=1S/C19H26N4O3/c1-20(2)17(24)12-23-15-6-5-13(18(23)25)10-21(11-15)19(26)16-4-3-9-22(16)14-7-8-14/h3-4,9,13-15H,5-8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: YONFZMRCRAXZDG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1-cyclopropylpyrrole-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(1-cyclopropyl-1H-pyrrol-2-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): -0.16357355
• LogD (pH = 7.4): -0.16357334
• Log P: -0.16357334
• 摩尔折射率: 96.9189 cm^3
• 极化性: 36.855343 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: -1.62
• LOG S: -1.74
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 4