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

• ChemBase编号: 412616
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H25N5OS/c24-18(3-1-2-14-6-20-21-7-14)23-9-15-4-5-17(23)11-22(8-15)10-16-12-25-13-19-16/h6-7,12-13,15,17H,1-5,8-11H2,(H,20,21)/t15-,17+/m0/s1
• InChIKey: MMMRFJYMCJRFFO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-4-yl)butanoyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.053089354
• LogD (pH = 7.4): 1.2156532
• Log P: 1.3266685
• 摩尔折射率: 99.0409 cm^3
• 极化性: 37.896034 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6