2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 447927
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3S/c24-20(6-14-2-4-18-19(5-14)26-13-25-18)23-8-15-1-3-17(23)10-22(7-15)9-16-11-27-12-21-16/h2,4-5,11-12,15,17H,1,3,6-10,13H2/t15-,17+/m0/s1
• InChIKey: NYNAFUHECUDEMA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylacetyl)-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): 0.5484049
• LogD (pH = 7.4): 1.6804289
• Log P: 1.7565806
• 摩尔折射率: 101.9184 cm^3
• 极化性: 39.87803 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4