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

• ChemBase编号: 759010
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc4c(s3)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c1-20-13-7-6-12(18(20)23)10-21(11-13)17(22)9-8-16-19-14-4-2-3-5-15(14)24-16/h2-5,12-13H,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: DABWTURFGQQYSS-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4593748
• LogD (pH = 7.4): 1.4594772
• Log P: 1.4594785
• 摩尔折射率: 91.623 cm^3
• 极化性: 36.84065 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3