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

• ChemBase编号: 511925
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H27N5OS/c1-3-6-24-14(2)18(7-21-24)19(25)23-9-15-4-5-17(23)11-22(8-15)10-16-12-26-13-20-16/h7,12-13,15,17H,3-6,8-11H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QNQOOGCVOTWGFD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-1-propyl-1H-pyrazol-4-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): 0.48114568
• LogD (pH = 7.4): 1.5887066
• Log P: 1.6599334
• 摩尔折射率: 115.4258 cm^3
• 极化性: 39.37156 Å^3
• 极化表面积: 54.26 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: 0.74
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5