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

• ChemBase编号: 578976
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCCc3c[nH]nc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H24N4O3S/c1-23(21,22)18-9-13-5-6-14(11-18)19(10-13)15(20)4-2-3-12-7-16-17-8-12/h7-8,13-14H,2-6,9-11H2,1H3,(H,16,17)/t13-,14+/m0/s1
• InChIKey: ABSSJAXPTMGMFG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-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): -0.4162803
• LogD (pH = 7.4): -0.41613805
• Log P: -0.41613618
• 摩尔折射率: 87.6143 cm^3
• 极化性: 34.36553 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.24
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4