1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 843509
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(ncs3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1scnc1C
• InChI: InChI=1S/C15H23N3O3S2/c1-11-14(22-10-16-11)5-6-15(19)18-8-12-3-4-13(18)9-17(7-12)23(2,20)21/h10,12-13H,3-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CSVJXRUBLAVBPW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24262008
• LogD (pH = 7.4): -0.24229066
• Log P: -0.24228646
• 摩尔折射率: 89.0639 cm^3
• 极化性: 35.28055 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3