N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase编号: 552529
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(no1)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1onc(n1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C14H23N5O4S/c1-9-16-14(23-18-9)8-19-6-11(10-3-4-10)12(7-19)17-13(20)5-15-24(2,21)22/h10-12,15H,3-8H2,1-2H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: IRNZIWIQSRYGNN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.14955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5676274
• LogD (pH = 7.4): -1.3253614
• Log P: -1.221532
• 摩尔折射率: 87.2967 cm^3
• 极化性: 34.21333 Å^3
• 极化表面积: 117.43 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: 7
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.13
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6