4-{2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 578868
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(CC(=O)N2C[C@@H]3C(=O)N([C@H](C2)CC3)C)C(=O)CSc2c1cccc2
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H21N3O3S/c1-19-13-7-6-12(18(19)24)8-20(9-13)16(22)10-21-14-4-2-3-5-15(14)25-11-17(21)23/h2-5,12-13H,6-11H2,1H3/t12-,13+/m1/s1
• InChIKey: IRELDENPVMRGMJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{2-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{2-[(1R*,5S*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.25931
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03070299
• LogD (pH = 7.4): -0.030702906
• Log P: -0.030702904
• 摩尔折射率: 95.6292 cm^3
• 极化性: 36.936123 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: 0.98
• LOG S: -2.66
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2