(1S,5R)-3-[2-(2-hydroxyethoxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 415293
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCCO)Cc1ncsc1
• Canonical SMILES: OCCOCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H23N3O3S/c19-4-6-21-5-3-17-7-12-1-2-14(9-17)18(15(12)20)8-13-10-22-11-16-13/h10-12,14,19H,1-9H2/t12-,14+/m0/s1
• InChIKey: KRRSFJSZEPYYCG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-hydroxyethoxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-hydroxyethoxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(2-hydroxyethoxy)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6716244
• LogD (pH = 7.4): -0.92581064
• Log P: -0.32450053
• 摩尔折射率: 84.1674 cm^3
• 极化性: 32.855667 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.01
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7