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

• ChemBase编号: 710914
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N3O2S/c1-3-18-12-22(11-17-13-26-14-21-17)8-16(1)10-23(18)9-15-2-4-19-20(7-15)25-6-5-24-19/h2,4,7,13-14,16,18H,1,3,5-6,8-12H2/t16-,18+/m0/s1
• InChIKey: UIMOLWIEEBCENX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -0.34488675
• LogD (pH = 7.4): 1.6000022
• Log P: 2.3097186
• 摩尔折射率: 102.7284 cm^3
• 极化性: 40.169556 Å^3
• 极化表面积: 37.83 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: 1.46
• LOG S: -2.15
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4