N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 624043
• 分子式: C14H26N4O2S
• 平均质量: 314.44684
• 单一同位素质量: 314.17764709
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H26N4O2S/c1-9(2)12-6-18(8-14(12)17-21(5,19)20)7-13-10(3)15-16-11(13)4/h9,12,14,17H,6-8H2,1-5H3,(H,15,16)/t12-,14+/m1/s1
• InChIKey: FXNVNAJVBBUDDQ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.465153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2517955
• LogD (pH = 7.4): -0.4884904
• Log P: 0.22577286
• 摩尔折射率: 85.1565 cm^3
• 极化性: 33.359085 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.13
• LOG S: -1.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4