N-[(1S,2R)-2-{[1-(3-methylphenyl)piperidin-4-yl]amino}cyclobutyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 714081
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(=O)N(CC(=O)N[C@@H]2[C@H](NC3CCN(c4cc(ccc4)C)CC3)CC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)N[C@H]1CC[C@H]1NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N4O3/c1-15-3-2-4-17(13-15)24-9-7-16(8-10-24)22-18-5-6-19(18)23-20(26)14-25-11-12-28-21(25)27/h2-4,13,16,18-19,22H,5-12,14H2,1H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: HYVGGZWSQUMZIX-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-{[1-(3-methylphenyl)piperidin-4-yl]amino}cyclobutyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-{[1-(3-methylphenyl)piperidin-4-yl]amino}cyclobutyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-((1S*,2R*)-2-{[1-(3-methylphenyl)-4-piperidinyl]amino}cyclobutyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.292809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8513
• LogD (pH = 7.4): -0.79695493
• Log P: 1.3518226
• 摩尔折射率: 107.314 cm^3
• 极化性: 41.47787 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.7
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6