N-[(3S,4R)-4-(propan-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 395357
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: N1(C(=O)c2scc3c2CCCC3)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)C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C17H26N2O3S2/c1-11(2)14-8-19(9-15(14)18-24(3,21)22)17(20)16-13-7-5-4-6-12(13)10-23-16/h10-11,14-15,18H,4-9H2,1-3H3/t14-,15+/m0/s1
• InChIKey: GMOBUKPRVBZPER-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.399497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3123837
• LogD (pH = 7.4): 2.3120036
• Log P: 2.3123887
• 摩尔折射率: 96.4291 cm^3
• 极化性: 37.674606 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3