2-{4-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperazin-1-yl}-1,3-benzothiazole

• ChemBase编号: 563791
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N3OS/c23-18(15-12-13-5-6-14(15)11-13)21-7-9-22(10-8-21)19-20-16-3-1-2-4-17(16)24-19/h1-6,13-15H,7-12H2/t13-,14+,15-/m1/s1
• InChIKey: KWGBCCQABRLZIP-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperazin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperazin-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3966498
• LogD (pH = 7.4): 3.397098
• Log P: 3.3971038
• 摩尔折射率: 96.3647 cm^3
• 极化性: 37.62765 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2