N-[(3S,4R)-4-propyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 758820
• 分子式: C16H28N4O2S2
• 平均质量: 372.54912
• 单一同位素质量: 372.16536816
• SMILES: c1(ncc(s1)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)N1CCCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H28N4O2S2/c1-3-6-13-10-19(12-15(13)18-24(2,21)22)11-14-9-17-16(23-14)20-7-4-5-8-20/h9,13,15,18H,3-8,10-12H2,1-2H3/t13-,15-/m1/s1
• InChIKey: SFLHZHFJKLEHCL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-4-propyl-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.587085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31493446
• LogD (pH = 7.4): 1.3453301
• Log P: 1.7375305
• 摩尔折射率: 98.2157 cm^3
• 极化性: 38.59668 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.82
• LOG S: -1.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6