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

• ChemBase编号: 485931
• 分子式: C15H20N2O4S2
• 平均质量: 356.4603
• 单一同位素质量: 356.08644913
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3sc(cc3)C(=O)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C15H20N2O4S2/c1-10(18)13-5-6-14(22-13)15(19)17-8-11-3-4-12(17)9-16(7-11)23(2,20)21/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: KZMZGMNVUSOIGW-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6855345
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.013345417
• LogD (pH = 7.4): 0.01334541
• Log P: 0.0133454325
• 摩尔折射率: 87.7503 cm^3
• 极化性: 34.30399 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2