6-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzothiazole

• ChemBase编号: 381088
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)scn2)C1CCC1
• InChI: InChI=1S/C20H23N3O2S/c24-19(14-2-1-3-14)22-9-13-4-6-16(11-22)23(10-13)20(25)15-5-7-17-18(8-15)26-12-21-17/h5,7-8,12-14,16H,1-4,6,9-11H2/t13-,16+/m0/s1
• InChIKey: VEIOGZMDWBIISE-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2798545
• LogD (pH = 7.4): 2.2799282
• Log P: 2.2799292
• 摩尔折射率: 100.1434 cm^3
• 极化性: 39.5836 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.97
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2