(1R,5S)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 402424
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(Sc2c(NC(=O)N3C[C@@H]4CC[C@H]3CNC4)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5OS/c1-12-18(13(2)23-22-12)26-17-6-4-3-5-16(17)21-19(25)24-11-14-7-8-15(24)10-20-9-14/h3-6,14-15,20H,7-11H2,1-2H3,(H,21,25)(H,22,23)/t14-,15+/m1/s1
• InChIKey: XWNLPVKLEVHRKQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5S*)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.283912
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.78616565
• LogD (pH = 7.4): 0.7751495
• Log P: 2.1827855
• 摩尔折射率: 108.0806 cm^3
• 极化性: 40.433468 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.16
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3