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

• ChemBase编号: 451194
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3sc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C15H22N2OS/c1-11-3-6-15(19-11)10-17-8-13-4-5-14(17)9-16(7-13)12(2)18/h3,6,13-14H,4-5,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SEMZWNLGNDZPET-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(5-methyl-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9220284
• LogD (pH = 7.4): 0.77715546
• Log P: 2.1174848
• 摩尔折射率: 78.6896 cm^3
• 极化性: 30.431818 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2