(1R,5R)-N,N-dimethyl-6-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 334872
• 分子式: C17H30N6O2S
• 平均质量: 382.5241
• 单一同位素质量: 382.21509523
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cnc(nc3)NCCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H30N6O2S/c1-4-7-18-17-19-8-15(9-20-17)11-22-10-14-5-6-16(22)13-23(12-14)26(24,25)21(2)3/h8-9,14,16H,4-7,10-13H2,1-3H3,(H,18,19,20)/t14-,16-/m1/s1
• InChIKey: LPROOCVAQWXSOV-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1187149
• LogD (pH = 7.4): 0.064792104
• Log P: 0.15246333
• 摩尔折射率: 104.9892 cm^3
• 极化性: 40.544178 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.12
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5