N-[(3S,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 857513
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-11(2)15-9-21(10-16(15)20-26(5,23)24)19(22)18-13(4)14-7-6-12(3)8-17(14)25-18/h6-8,11,15-16,20H,9-10H2,1-5H3/t15-,16+/m0/s1
• InChIKey: KRHAMKOEQDEPKJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0532155
• LogD (pH = 7.4): 2.052835
• Log P: 2.0532203
• 摩尔折射率: 100.858 cm^3
• 极化性: 40.394573 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.44
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3