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

• ChemBase编号: 419707
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: N1(C(=O)Nc2cc(SC)ccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23N5OS/c1-26-17-4-2-3-15(9-17)22-19(25)24-12-14-5-6-16(24)13-23(11-14)18-10-20-7-8-21-18/h2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,22,25)/t14-,16+/m0/s1
• InChIKey: DRRFFISBFDMYIR-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.166371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4203093
• LogD (pH = 7.4): 2.4204164
• Log P: 2.4204185
• 摩尔折射率: 106.5197 cm^3
• 极化性: 39.76312 Å^3
• 极化表面积: 61.36 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: 2.0
• LOG S: -3.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3