N-[(3R,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 500603
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(c(nn(c1)CCO)C)CN1C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cn(nc1C)CCO
• InChI: InChI=1S/C17H28N4O2S/c1-12-14(8-21(19-12)5-6-22)7-20-9-15(13-3-4-13)16(10-20)18-17(23)11-24-2/h8,13,15-16,22H,3-7,9-11H2,1-2H3,(H,18,23)/t15-,16+/m1/s1
• InChIKey: PWCIMVYIFCNMJV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.301705
• LogD (pH = 7.4): -0.54412276
• Log P: 0.11459551
• 摩尔折射率: 108.5921 cm^3
• 极化性: 37.728218 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.02
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8