N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyridazine-3-carboxamide

• ChemBase编号: 558465
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(CCN1C[C@H](NC(=O)c2nnccc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cccnn1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-3-5-12-10-19(8-9-23(2,21)22)11-14(12)17-15(20)13-6-4-7-16-18-13/h4,6-7,12,14H,3,5,8-11H2,1-2H3,(H,17,20)/t12-,14-/m0/s1
• InChIKey: QFQWRUOUCWMSLY-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyridazine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyridazine-3-carboxamide
• 别名: N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.679051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7936721
• LogD (pH = 7.4): -0.8010821
• Log P: -0.74903005
• 摩尔折射率: 89.639 cm^3
• 极化性: 34.823475 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.53
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7