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

• ChemBase编号: 557268
• 分子式: C16H30N4O2S
• 平均质量: 342.5
• 单一同位素质量: 342.20894722
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1n[nH]c(c1)CC(C)C)C(C)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C)C
• InChI: InChI=1S/C16H30N4O2S/c1-11(2)6-13-7-14(18-17-13)8-20-9-15(12(3)4)16(10-20)19-23(5,21)22/h7,11-12,15-16,19H,6,8-10H2,1-5H3,(H,17,18)/t15-,16+/m0/s1
• InChIKey: ASQKBDYIXXPARI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4521885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07322707
• LogD (pH = 7.4): 1.3233731
• Log P: 1.4299847
• 摩尔折射率: 93.7164 cm^3
• 极化性: 37.11153 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.08
• LOG S: -2.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6