(1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 688849
• 分子式: C15H23N5O3S2
• 平均质量: 385.50482
• 单一同位素质量: 385.12423162
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(nc3)SC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N5O3S2/c1-18(2)25(22,23)19-8-11-4-5-13(10-19)20(9-11)14(21)12-6-16-15(24-3)17-7-12/h6-7,11,13H,4-5,8-10H2,1-3H3/t11-,13+/m0/s1
• InChIKey: JYHJEDXSQFWUCH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2148366
• LogD (pH = 7.4): -0.2148324
• Log P: -0.21483235
• 摩尔折射率: 98.6108 cm^3
• 极化性: 38.33607 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: -1.3
• LOG S: -2.21
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2