(1S,5R)-6-methyl-3-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 780173
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3oc(c4sccc4)cc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C19H22N2O3S/c1-20-14-5-4-13(19(20)23)11-21(12-14)18(22)9-7-15-6-8-16(24-15)17-3-2-10-25-17/h2-3,6,8,10,13-14H,4-5,7,9,11-12H2,1H3/t13-,14+/m0/s1
• InChIKey: KWJXHDIQGIKMKD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{3-[5-(thiophen-2-yl)furan-2-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{3-[5-(2-thienyl)-2-furyl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7023555
• LogD (pH = 7.4): 1.7023557
• Log P: 1.7023557
• 摩尔折射率: 95.5754 cm^3
• 极化性: 38.033997 Å^3
• 极化表面积: 53.76 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: 2.56
• LOG S: -4.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4