N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 690297
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H25N3O4/c1-13-2-4-14(5-3-13)16-10-23(11-17(16)21-19(25)15-6-7-15)18(24)12-22-8-9-27-20(22)26/h2-5,15-17H,6-12H2,1H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: ZYDYUDSOEZVNKC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.413286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85963255
• LogD (pH = 7.4): 0.8596326
• Log P: 0.8596326
• 摩尔折射率: 98.5261 cm^3
• 极化性: 38.208675 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5