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

• ChemBase编号: 473106
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1onc(c1)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1onc(c1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-10-5-12(23-18-10)7-19-8-13(11-3-4-11)14(9-19)17-15(20)6-16-24(2,21)22/h5,11,13-14,16H,3-4,6-9H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: QYJXAUSDEYLQSK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.151472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8672886
• LogD (pH = 7.4): -2.1308484
• Log P: -1.562435
• 摩尔折射率: 88.6402 cm^3
• 极化性: 35.032433 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -1.21
• LOG S: -2.08
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6