(1R,5R)-6-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 643519
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(n(c(c3)C#N)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N5O2S/c1-13-15(7-17(8-18)20(13)4)11-21-9-14-5-6-16(21)12-22(10-14)25(23,24)19(2)3/h7,14,16H,5-6,9-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: RYWBUZXSPKWKJS-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-N,N-dimethyl-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): -1.6128058
• LogD (pH = 7.4): 8.2962826E-4
• Log P: 0.324298
• 摩尔折射率: 99.3168 cm^3
• 极化性: 38.73054 Å^3
• 极化表面积: 72.58 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.22
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 2