N-phenyl-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 654035
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24N4OS/c24-19(21-16-4-2-1-3-5-16)12-23-9-15-6-7-18(23)11-22(8-15)10-17-13-25-14-20-17/h1-5,13-15,18H,6-12H2,(H,21,24)/t15-,18+/m0/s1
• InChIKey: ZHJXAMPDCOKQRC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-phenyl-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-phenyl-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.5006695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01204647
• LogD (pH = 7.4): 1.6296918
• Log P: 1.9843982
• 摩尔折射率: 101.5203 cm^3
• 极化性: 38.901802 Å^3
• 极化表面积: 48.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 48.47 Å^2