2-methyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole

• ChemBase编号: 376327
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C20H21N5OS/c1-13-23-17-8-15(3-5-18(17)27-13)20(26)25-11-14-2-4-16(25)12-24(10-14)19-9-21-6-7-22-19/h3,5-9,14,16H,2,4,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QWYIRVYQYWDKBH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole
• 别名: 2-methyl-5-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.001687
• LogD (pH = 7.4): 2.001964
• Log P: 2.0019674
• 摩尔折射率: 104.8109 cm^3
• 极化性: 40.590866 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2