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

• ChemBase编号: 568411
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1(ncc(c1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C21H25N5S/c1-2-4-20(5-3-1)26-12-18(8-23-26)11-25-10-17-6-7-21(25)14-24(9-17)13-19-15-27-16-22-19/h1-5,8,12,15-17,21H,6-7,9-11,13-14H2/t17-,21+/m0/s1
• InChIKey: NQHMSXRWFFFMGE-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-phenyl-1H-pyrazol-4-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): 0.30397546
• LogD (pH = 7.4): 2.2170954
• Log P: 2.8824046
• 摩尔折射率: 110.1327 cm^3
• 极化性: 42.943886 Å^3
• 极化表面积: 37.19 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: 1.69
• LOG S: -2.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5