N-[(3S,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 348522
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H28N4O2S/c1-12(2)14-10-21(11-16(14)20-24(3,22)23)17-18-9-8-15(19-17)13-6-4-5-7-13/h8-9,12-14,16,20H,4-7,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: QWZFJHJJYCNEHY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(4-cyclopentylpyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(4-cyclopentylpyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.338062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3040621
• LogD (pH = 7.4): 2.312328
• Log P: 2.3128839
• 摩尔折射率: 95.4168 cm^3
• 极化性: 37.411972 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 3.33
• LOG S: -4.61
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4