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

• ChemBase编号: 377089
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)noc(c1)c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-12(2)14-10-21(11-16(14)20-26(3,23)24)18(22)15-9-17(25-19-15)13-7-5-4-6-8-13/h4-9,12,14,16,20H,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: IBGZHXSIQSHKEU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2648704
• LogD (pH = 7.4): 1.26449
• Log P: 1.2648753
• 摩尔折射率: 98.1407 cm^3
• 极化性: 39.441837 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.39
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4