3-methyl-8-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 680455
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H23N3O5/c1-20-13-19(27-17(20)24)7-9-21(10-8-19)16(23)11-22-15(12-26-18(22)25)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3/t15-/m1/s1
• InChIKey: LFLVTOFAQNVTKR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.360704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39269838
• LogD (pH = 7.4): 0.39269838
• Log P: 0.39269838
• 摩尔折射率: 95.1634 cm^3
• 极化性: 37.17793 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.19
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3