N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 750994
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C16H28N4O2S/c1-4-5-13-9-20(11-15(13)18-23(3,21)22)10-14-8-17-19(2)16(14)12-6-7-12/h8,12-13,15,18H,4-7,9-11H2,1-3H3/t13-,15-/m0/s1
• InChIKey: DOQMZJNFGRXATR-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.590571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.516959
• LogD (pH = 7.4): 0.22089055
• Log P: 0.79939765
• 摩尔折射率: 103.0268 cm^3
• 极化性: 36.30896 Å^3
• 极化表面积: 67.23 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: 1.29
• LOG S: -1.78
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6