(1S,5R)-6-methyl-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 716039
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H19N3O3S2/c1-10-17-14-6-5-13(7-15(14)23-10)24(21,22)19-8-11-3-4-12(9-19)18(2)16(11)20/h5-7,11-12H,3-4,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: FNQHIXJXPMYMSZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0472789
• LogD (pH = 7.4): 1.0475852
• Log P: 1.0475892
• 摩尔折射率: 91.0654 cm^3
• 极化性: 37.183495 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.15
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 1