(1S,5S)-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 591817
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: C(=O)(N1C[C@@H]2CN[C@H](C1)CC2)Nc1c(SCc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)CSc1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C22H27N3OS/c1-16-6-8-17(9-7-16)15-27-21-5-3-2-4-20(21)24-22(26)25-13-18-10-11-19(14-25)23-12-18/h2-9,18-19,23H,10-15H2,1H3,(H,24,26)/t18-,19-/m0/s1
• InChIKey: NPWKWRKPAPAJNF-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.428377
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9364059
• LogD (pH = 7.4): 1.9622408
• Log P: 4.1212544
• 摩尔折射率: 114.4298 cm^3
• 极化性: 43.72066 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.57
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4