(4S)-3-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 435864
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCC(CC1)CCN1CCCC1=O)C
• InChI: InChI=1S/C19H31N3O4/c1-14(2)16-13-26-19(25)22(16)12-18(24)21-10-6-15(7-11-21)5-9-20-8-3-4-17(20)23/h14-16H,3-13H2,1-2H3/t16-/m1/s1
• InChIKey: ZRSTYKXSLOHAIG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-(2-oxo-2-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.37627
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5952121
• LogD (pH = 7.4): 0.59521216
• Log P: 0.59521216
• 摩尔折射率: 97.1421 cm^3
• 极化性: 37.911564 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6