(1S,5R)-3-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 387764
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nn(c3)CCO)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H25N5O2S/c1-13-15(8-22(20-13)4-5-24)7-21-6-14-2-3-17(10-21)23(18(14)25)9-16-11-26-12-19-16/h8,11-12,14,17,24H,2-7,9-10H2,1H3/t14-,17+/m0/s1
• InChIKey: IUHZFSAICGYMHM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0422924
• LogD (pH = 7.4): -0.3819647
• Log P: 0.006178335
• 摩尔折射率: 111.2314 cm^3
• 极化性: 38.386303 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.63
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6