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

• ChemBase编号: 844892
• 分子式: C16H26N4O3S2
• 平均质量: 386.53264
• 单一同位素质量: 386.14463271
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(ncs3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H26N4O3S2/c1-12-15(24-11-17-12)6-7-16(21)20-9-13-4-5-14(20)10-19(8-13)25(22,23)18(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: LUAJIHSFBGASCJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25132367
• LogD (pH = 7.4): -0.25099295
• Log P: -0.25098872
• 摩尔折射率: 97.632 cm^3
• 极化性: 38.63807 Å^3
• 极化表面积: 73.82 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: -0.43
• LOG S: -2.96
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3