(1S,5R)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 510582
• 分子式: C17H22ClN5OS
• 平均质量: 379.90748
• 单一同位素质量: 379.12335903
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H22ClN5OS/c1-11-15(18)16(20-21(11)2)17(24)23-6-12-3-4-14(23)8-22(5-12)7-13-9-25-10-19-13/h9-10,12,14H,3-8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ZFJUXRISOKTUDT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-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): 0.7221411
• LogD (pH = 7.4): 1.7179751
• Log P: 1.7704982
• 摩尔折射率: 110.586 cm^3
• 极化性: 37.660423 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.41
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3