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

• ChemBase编号: 622982
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(C(=O)CCc2cn(nc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H25N5OS/c1-21-7-14(6-20-21)3-5-18(24)23-9-15-2-4-17(23)11-22(8-15)10-16-12-25-13-19-16/h6-7,12-13,15,17H,2-5,8-11H2,1H3/t15-,17+/m0/s1
• InChIKey: LIUPLDNZIKNRPG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -0.37394142
• LogD (pH = 7.4): 0.89476115
• Log P: 1.0057758
• 摩尔折射率: 109.6559 cm^3
• 极化性: 37.81699 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: 0.3
• LOG S: -3.39
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5