(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 821065
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3sc(cc3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c1-14-7-10-18(25-14)20(24)21-12-16-8-9-17(13-21)22(19(16)23)11-15-5-3-2-4-6-15/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: VWHXCCJVZNGMCC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(5-methyl-2-thienyl)carbonyl]-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): 3.312123
• LogD (pH = 7.4): 3.3121233
• Log P: 3.3121233
• 摩尔折射率: 99.0333 cm^3
• 极化性: 37.671673 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3