N-[(3S,4R)-1-(5-phenoxyfuran-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 357569
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)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)c1ccc(o1)Oc1ccccc1)C
• InChI: InChI=1S/C19H24N2O5S/c1-13(2)15-11-21(12-16(15)20-27(3,23)24)19(22)17-9-10-18(26-17)25-14-7-5-4-6-8-14/h4-10,13,15-16,20H,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: WYMAIVASEPLMQV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-phenoxyfuran-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(5-phenoxy-2-furoyl)pyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.597073
• LogD (pH = 7.4): 1.5966926
• Log P: 1.5970778
• 摩尔折射率: 99.942 cm^3
• 极化性: 39.737343 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.62
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5