N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 676968
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCc2c(onc2C)C)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C16H27N3O4S/c1-10(2)14-8-19(9-15(14)18-24(5,21)22)16(20)7-6-13-11(3)17-23-12(13)4/h10,14-15,18H,6-9H2,1-5H3/t14-,15+/m0/s1
• InChIKey: UGXHXJOKUWTGDL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.402523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06740516
• LogD (pH = 7.4): 0.06708097
• Log P: 0.06746397
• 摩尔折射率: 91.8926 cm^3
• 极化性: 35.96942 Å^3
• 极化表面积: 92.51 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: 1.04
• LOG S: -2.69
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5