(4S)-3-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 564568
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: O=C1OC[C@@H](N1CC(=O)N1CCOC2(C1)CCCC2)c1ccccc1
• InChI: InChI=1S/C19H24N2O4/c22-17(20-10-11-25-19(14-20)8-4-5-9-19)12-21-16(13-24-18(21)23)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2/t16-/m1/s1
• InChIKey: ZLLXGPRFJJAYED-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[2-(6-oxa-9-azaspiro[4.5]dec-9-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.311071
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8274331
• LogD (pH = 7.4): 1.8274331
• Log P: 1.8274331
• 摩尔折射率: 91.2742 cm^3
• 极化性: 35.90951 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3