N-[(3R,4S)-4-cyclopropyl-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 763456
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: N1(C(=O)c2c(onc2CC)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-12-14(9(2)22-16-12)15(19)18-7-11(10-5-6-10)13(8-18)17-23(3,20)21/h10-11,13,17H,4-8H2,1-3H3/t11-,13+/m1/s1
• InChIKey: FVKACLSNVRIVEC-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.395524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12047198
• LogD (pH = 7.4): -0.12084875
• Log P: -0.12046013
• 摩尔折射率: 86.0649 cm^3
• 极化性: 33.23398 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: -0.46
• LOG S: -2.61
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4