(1R,5R)-6-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 779975
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O3S2/c1-12(20)16-6-14(11-23-16)8-18-7-13-4-5-15(18)10-19(9-13)24(21,22)17(2)3/h6,11,13,15H,4-5,7-10H2,1-3H3/t13-,15-/m1/s1
• InChIKey: YOGZSFRZTYCFEL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(5-acetyl-3-thienyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3395174
• LogD (pH = 7.4): 0.48309287
• Log P: 0.5156081
• 摩尔折射率: 96.2052 cm^3
• 极化性: 38.0965 Å^3
• 极化表面积: 60.93 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: -0.22
• LOG S: -2.02
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3