7-methyl-4-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 478490
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-3-6-15-16(7-12)26-11-19(25)21(15)10-18(24)22-13-4-5-14(22)9-20(2)17(23)8-13/h3,6-7,13-14H,4-5,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NINFACHBZUMCOF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-{2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.197575
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4342609
• LogD (pH = 7.4): 0.43426096
• Log P: 0.43426096
• 摩尔折射率: 100.4377 cm^3
• 极化性: 38.69567 Å^3
• 极化表面积: 60.93 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: 1.44
• LOG S: -3.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2