(1S,5R)-3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 545807
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(=O)c(co1)OC)Cc1ncsc1
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N3O4S/c1-24-17-9-25-15(4-16(17)22)8-20-5-12-2-3-14(7-20)21(18(12)23)6-13-10-26-11-19-13/h4,9-12,14H,2-3,5-8H2,1H3/t12-,14+/m0/s1
• InChIKey: QUWZCCJHPGSLMM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-methoxy-4-oxopyran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18287763
• LogD (pH = 7.4): 0.52044314
• Log P: 0.5434994
• 摩尔折射率: 98.5872 cm^3
• 极化性: 37.32756 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5