(1S,5R)-6-benzyl-3-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 861834
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccs3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1sccc1C
• InChI: InChI=1S/C20H24N2OS/c1-15-9-10-24-19(15)14-21-12-17-7-8-18(13-21)22(20(17)23)11-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: MKYOJQBUYNSFDB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(3-methyl-2-thienyl)methyl]-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): 0.8782567
• LogD (pH = 7.4): 2.612172
• Log P: 3.8230882
• 摩尔折射率: 98.6891 cm^3
• 极化性: 38.17862 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4