(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 628146
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-5-17(13(2)23-12)18(22)21-7-14-3-4-16(21)9-20(6-14)8-15-10-24-11-19-15/h5,10-11,14,16H,3-4,6-9H2,1-2H3/t14-,16+/m0/s1
• InChIKey: FEOPICFYMCITPL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethyl-3-furoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5712687
• LogD (pH = 7.4): 1.630168
• Log P: 1.69255
• 摩尔折射率: 94.9129 cm^3
• 极化性: 35.75991 Å^3
• 极化表面积: 49.58 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: 1.57
• LOG S: -3.06
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3