1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 770611
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H]2N[C@H](C1)CC2)C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H24N4O/c1-10-14(11(2)18(3)17-10)6-7-15(20)19-8-12-4-5-13(9-19)16-12/h12-13,16H,4-9H2,1-3H3/t12-,13+
• InChIKey: BECMBJHTXVWLIB-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1R*,5S*)-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7651925
• LogD (pH = 7.4): -1.9126749
• Log P: 0.44416708
• 摩尔折射率: 89.8636 cm^3
• 极化性: 30.273731 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3