(1S,5R)-N-[3-(methylsulfanyl)phenyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 568338
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Nc3cc(SC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H24N4O2S/c1-28-18-6-4-5-16(11-18)23-21(27)25-13-15-8-9-17(25)14-24(12-15)20(26)19-7-2-3-10-22-19/h2-7,10-11,15,17H,8-9,12-14H2,1H3,(H,23,27)/t15-,17+/m0/s1
• InChIKey: LHGHHGAIFOGNFE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[3-(methylsulfanyl)phenyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-[3-(methylsulfanyl)phenyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-[3-(methylthio)phenyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.166367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6194167
• LogD (pH = 7.4): 2.6194315
• Log P: 2.6194322
• 摩尔折射率: 112.4343 cm^3
• 极化性: 42.359215 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.35
• LOG S: -3.24
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3