N-[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 839474
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H24N4O3S/c1-3-5-10-8-19(9-13(10)18-23(2,21)22)15(20)14-11-6-4-7-12(11)16-17-14/h10,13,18H,3-9H2,1-2H3,(H,16,17)/t10-,13-/m1/s1
• InChIKey: OQGVVUXLLKZRJR-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5666086
• LogD (pH = 7.4): 0.5663325
• Log P: 0.5666161
• 摩尔折射率: 88.3375 cm^3
• 极化性: 34.01899 Å^3
• 极化表面积: 95.16 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: -0.06
• LOG S: -2.94
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4