(1S,4S)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 789915
• 分子式: C22H19N5OS
• 平均质量: 401.48416
• 单一同位素质量: 401.13103125
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1cc2nccnc2cc1)c1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H19N5OS/c1-13-25-19-9-15(3-5-21(19)29-13)27-16-10-20(22(27)28)26(12-16)11-14-2-4-17-18(8-14)24-7-6-23-17/h2-9,16,20H,10-12H2,1H3/t16-,20-/m0/s1
• InChIKey: QAOZIDJFJDLWLH-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(6-quinoxalinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.388151
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3222481
• LogD (pH = 7.4): 2.227844
• Log P: 2.2687502
• 摩尔折射率: 109.3252 cm^3
• 极化性: 45.02162 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3