(4S)-3-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 397592
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C1OC[C@@H](N1CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O4/c22-18(20-8-13-14(9-20)17-7-6-16(13)25-17)10-21-15(11-24-19(21)23)12-4-2-1-3-5-12/h1-5,13-17H,6-11H2/t13-,14+,15-,16+,17-/m1/s1
• InChIKey: YVFNQKHIJIQFIF-BPKGMFCQSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.35516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7999975
• LogD (pH = 7.4): 0.7999975
• Log P: 0.7999975
• 摩尔折射率: 89.4122 cm^3
• 极化性: 35.19087 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: 1.19
• LOG S: -2.71
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3