1-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 400445
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O3S2/c1-11(18)15-5-13(10-21-15)7-16-6-12-3-4-14(16)9-17(8-12)22(2,19)20/h5,10,12,14H,3-4,6-9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: LHRMYWUGHYUBAJ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3974913
• LogD (pH = 7.4): 0.48578107
• Log P: 0.52431035
• 摩尔折射率: 87.6371 cm^3
• 极化性: 34.734566 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3