N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 467527
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: S(=O)(=O)(c1c(onc1C)C)N[C@@H]1[C@H](CN(C1)CCOC)C(C)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)NS(=O)(=O)c1c(C)noc1C)C(C)C
• InChI: InChI=1S/C15H27N3O4S/c1-10(2)13-8-18(6-7-21-5)9-14(13)17-23(19,20)15-11(3)16-22-12(15)4/h10,13-14,17H,6-9H2,1-5H3/t13-,14+/m1/s1
• InChIKey: FHBYSFXCVGKESJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.420982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4669099
• LogD (pH = 7.4): 0.17028245
• Log P: 0.34164986
• 摩尔折射率: 89.491 cm^3
• 极化性: 35.0994 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.62
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6