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

• ChemBase编号: 424877
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3S/c1-2-22-23-20(17-26-22)15-25-14-19-10-11-21(25)16-24(13-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17,19,21H,2,6,9-16H2,1H3/t19-,21+/m0/s1
• InChIKey: ACXRNIDDGVBYFG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 43.088802 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9012625
• LogD (pH = 7.4): 2.001786
• Log P: 4.3534164
• 摩尔折射率: 110.1946 cm^3

Provided by Chembridge

• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.31