2-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase编号: 510478
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N3O3S/c1-2-9-21-14-8-7-13(18(21)24)10-20(11-14)17(23)12-22-19(25)15-5-3-4-6-16(15)26-22/h3-6,13-14H,2,7-12H2,1H3/t13-,14+/m0/s1
• InChIKey: ZHWRQQWBPXYNSJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC传统名: 2-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,2-benzothiazol-3-one
• 别名: 2-{2-oxo-2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-1,2-benzisothiazol-3(2H)-one

理论计算性质

JChem

• Acid pKa: 16.005236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.337001
• LogD (pH = 7.4): 1.3370012
• Log P: 1.3370012
• 摩尔折射率: 98.9227 cm^3
• 极化性: 38.562706 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4