2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 562059
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCc1sccc1)CC=C(C)C
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C)NCc1cccs1
• InChI: InChI=1S/C19H27N3O2S/c1-14(2)7-8-22-16-6-5-15(19(22)24)11-21(12-16)13-18(23)20-10-17-4-3-9-25-17/h3-4,7,9,15-16H,5-6,8,10-13H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: QKIIQVSFAUGUMF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.188435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60153884
• LogD (pH = 7.4): 1.759431
• Log P: 1.8411566
• 摩尔折射率: 100.957 cm^3
• 极化性: 38.853817 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6