(1S,5R)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 833131
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C21H24N4OS/c1-2-4-17(5-3-1)21-8-20(26-23-21)13-25-10-16-6-7-19(25)12-24(9-16)11-18-14-27-15-22-18/h1-5,8,14-16,19H,6-7,9-13H2/t16-,19+/m0/s1
• InChIKey: VXOCDHKMJYVPDH-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenylisoxazol-5-yl)methyl]-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): 0.32911453
• LogD (pH = 7.4): 2.1029441
• Log P: 3.1142082
• 摩尔折射率: 107.8547 cm^3
• 极化性: 42.799133 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.03
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5