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

• ChemBase编号: 820158
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: N1(C(=O)OC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C13H19N3O2S/c1-18-13(17)16-5-10-2-3-12(16)7-15(4-10)6-11-8-19-9-14-11/h8-10,12H,2-7H2,1H3/t10-,12+/m0/s1
• InChIKey: OJVUPEMVLIRZKF-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32827348
• LogD (pH = 7.4): 0.8352826
• Log P: 0.9182985
• 摩尔折射率: 73.0532 cm^3
• 极化性: 28.533707 Å^3
• 极化表面积: 45.67 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: 0.23
• LOG S: -1.75
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3