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

• ChemBase编号: 483382
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)Cc2cc(O)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H23N3O2S/c23-18-3-1-2-14(6-18)7-19(24)22-9-15-4-5-17(22)11-21(8-15)10-16-12-25-13-20-16/h1-3,6,12-13,15,17,23H,4-5,7-11H2/t15-,17+/m0/s1
• InChIKey: QMZBNBFSHRPKLG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62893987
• LogD (pH = 7.4): 1.7509787
• Log P: 1.8297818
• 摩尔折射率: 98.1324 cm^3
• 极化性: 37.997654 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4