(1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 631970
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n[nH]c(c3)C(C)(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H31N5O2S/c1-17(2,3)16-8-14(18-19-16)11-21-9-13-6-7-15(21)12-22(10-13)25(23,24)20(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,18,19)/t13-,15-/m1/s1
• InChIKey: MPNORIVQNBAOKK-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.754524 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.914932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12742308
• LogD (pH = 7.4): 0.869931
• Log P: 0.8957925
• 摩尔折射率: 100.6211 cm^3

Provided by Chembridge

• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.34