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

• ChemBase编号: 636684
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)Cc2c(OC)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N3O2S/c1-25-19-5-3-2-4-16(19)8-20(24)23-10-15-6-7-18(23)12-22(9-15)11-17-13-26-14-21-17/h2-5,13-15,18H,6-12H2,1H3/t15-,18+/m0/s1
• InChIKey: NPLSXIGLHBMEIY-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methoxyphenyl)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7928654
• LogD (pH = 7.4): 1.9037881
• Log P: 1.9756758
• 摩尔折射率: 102.6147 cm^3
• 极化性: 39.90729 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5