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

• ChemBase编号: 769727
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3S/c23-19(14-2-4-17-18(5-14)25-12-24-17)22-7-13-1-3-16(22)9-21(6-13)8-15-10-26-11-20-15/h2,4-5,10-11,13,16H,1,3,6-9,12H2/t13-,16+/m0/s1
• InChIKey: MRTJXHCJGIBMGM-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73146176
• LogD (pH = 7.4): 1.7243179
• Log P: 1.7764152
• 摩尔折射率: 97.867 cm^3
• 极化性: 37.833817 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.44
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3