2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 702951
• 分子式: C16H19N5O3S2
• 平均质量: 393.48376
• 单一同位素质量: 393.09293149
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H19N5O3S2/c17-26(23,24)13-4-7-25-14(13)15(22)21-9-11-2-3-12(21)10-20(8-11)16-18-5-1-6-19-16/h1,4-7,11-12H,2-3,8-10H2,(H2,17,23,24)/t11-,12+/m0/s1
• InChIKey: UZHSMALMUPZXKG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[(1S*,5R*)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.989521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85147315
• LogD (pH = 7.4): 0.8439633
• Log P: 0.85375196
• 摩尔折射率: 98.9579 cm^3
• 极化性: 37.650475 Å^3
• 极化表面积: 109.49 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.64
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3