(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(thiophen-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 568418
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cscc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccsc1)C
• InChI: InChI=1S/C19H26N2O2S/c1-14(2)7-9-21-17-5-4-16(19(21)23)11-20(12-17)18(22)6-3-15-8-10-24-13-15/h7-8,10,13,16-17H,3-6,9,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KUZOAEFZDLVRFV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(thiophen-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(thiophen-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(3-thienyl)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): 2.5953295
• LogD (pH = 7.4): 2.59533
• Log P: 2.59533
• 摩尔折射率: 97.3509 cm^3
• 极化性: 37.32417 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.53
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5