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

• ChemBase编号: 425698
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: N1(C(=O)CCS(=O)(=O)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S2/c1-23(20,21)5-4-15(19)18-7-12-2-3-14(18)9-17(6-12)8-13-10-22-11-16-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: LBIOMPZPOFWDSK-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1949745
• LogD (pH = 7.4): -0.9164424
• Log P: -0.91143346
• 摩尔折射率: 90.0199 cm^3
• 极化性: 35.73049 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5