2-[(1S,5R)-3-{[(furan-2-ylmethyl)carbamoyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 716225
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCc1occc1)CC(=O)N(C)C
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C)NCc1ccco1
• InChI: InChI=1S/C18H26N4O4/c1-20(2)17(24)12-22-14-6-5-13(18(22)25)9-21(10-14)11-16(23)19-8-15-4-3-7-26-15/h3-4,7,13-14H,5-6,8-12H2,1-2H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: OMMFYNNENZTACZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-{[(furan-2-ylmethyl)carbamoyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-{[(furan-2-ylmethyl)carbamoyl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.029279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.019768
• LogD (pH = 7.4): -1.2799906
• Log P: -1.2543315
• 摩尔折射率: 95.04 cm^3
• 极化性: 36.738533 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.97
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 6