N-[(3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 378273
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C(C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H29N3O3S/c1-12(2)14-10-19(11-15(14)18-24(6,22)23)16(21)13-7-8-20(9-13)17(3,4)5/h7-9,12,14-15,18H,10-11H2,1-6H3/t14-,15+/m1/s1
• InChIKey: HDFIEDLEAGCNCH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.39972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.304768
• LogD (pH = 7.4): 1.304388
• Log P: 1.3047729
• 摩尔折射率: 95.5181 cm^3
• 极化性: 37.498722 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.61
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4