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

• ChemBase编号: 358065
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cn(nc3)c3ccccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H27N5O2S/c1-21(2)27(25,26)23-13-16-8-9-19(15-23)22(11-16)12-17-10-20-24(14-17)18-6-4-3-5-7-18/h3-7,10,14,16,19H,8-9,11-13,15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: OMMRMPNDHNYCMO-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): -0.46406287
• LogD (pH = 7.4): 0.958107
• Log P: 1.1308976
• 摩尔折射率: 107.2742 cm^3
• 极化性: 42.721302 Å^3
• 极化表面积: 61.68 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: 0.64
• LOG S: -1.58
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3