(1R,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 662801
• 分子式: C15H26N4O2S2
• 平均质量: 358.52254
• 单一同位素质量: 358.14971809
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(sc3)CC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H26N4O2S2/c1-4-15-16-13(11-22-15)9-18-7-12-5-6-14(18)10-19(8-12)23(20,21)17(2)3/h11-12,14H,4-10H2,1-3H3/t12-,14-/m1/s1
• InChIKey: GGVZQDOJVTVZKZ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.25

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15612952
• LogD (pH = 7.4): 0.58331114
• Log P: 0.6089444
• 摩尔折射率: 92.6663 cm^3
• 极化性: 37.064144 Å^3
• 极化表面积: 56.75 Å^2