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

• ChemBase编号: 539851
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)C(C)C)Cc1ncsc1
• Canonical SMILES: CC(n1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H25N5OS/c1-13(2)23-7-14(5-20-23)6-21-8-15-3-4-17(10-21)22(18(15)24)9-16-11-25-12-19-16/h5,7,11-13,15,17H,3-4,6,8-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: XSBBUPBVJVAPMK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[1-(propan-2-yl)-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-isopropylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-isopropyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46635118
• LogD (pH = 7.4): 1.0816004
• Log P: 1.3382932
• 摩尔折射率: 109.515 cm^3
• 极化性: 37.81485 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: 0.32
• LOG S: -3.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5