butyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase编号: 680476
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OCCCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCCOC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H23N3O3S/c1-2-3-6-22-16(21)18-7-12-4-5-14(9-18)19(15(12)20)8-13-10-23-11-17-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: ZBGLFJNRRJPKAV-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: butyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC传统名: butyl (1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: butyl (1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.582518
• LogD (pH = 7.4): 1.5826597
• Log P: 1.5826615
• 摩尔折射率: 86.6 cm^3
• 极化性: 33.772354 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6