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

• ChemBase编号: 582774
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C)Cc1[nH]nc(c1)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C15H26N4OS/c1-10(2)13-7-19(6-12-5-11(3)17-18-12)8-14(13)16-15(20)9-21-4/h5,10,13-14H,6-9H2,1-4H3,(H,16,20)(H,17,18)/t13-,14+/m1/s1
• InChIKey: OKOBEZBACBOVKB-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.553873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8485145
• LogD (pH = 7.4): 0.75425744
• Log P: 1.0647485
• 摩尔折射率: 88.7635 cm^3
• 极化性: 34.222027 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6