3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 619139
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H32N4O/c1-14(2)18-12-19(22-21-18)16-5-8-23(9-6-16)20(25)7-10-24-13-15-3-4-17(24)11-15/h12,14-17H,3-11,13H2,1-2H3,(H,21,22)/t15-,17+/m1/s1
• InChIKey: FOKAXZCLSZGQEO-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: (1S*,4R*)-2-{3-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 14.736061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2824779
• LogD (pH = 7.4): -0.13046049
• Log P: 2.139461
• 摩尔折射率: 101.1603 cm^3
• 极化性: 38.908356 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5