(4S)-3-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 830699
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H20N4O4/c1-12-20-15-9-22(8-14(15)18(25)21(12)2)17(24)10-23-16(11-27-19(23)26)13-6-4-3-5-7-13/h3-7,16H,8-11H2,1-2H3/t16-/m1/s1
• InChIKey: BHKDFVCLLBFWJM-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-phenyl-1,3-oxazolidin-2-one
• 别名: 2,3-dimethyl-6-{[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 18.250116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21085067
• LogD (pH = 7.4): -0.21084869
• Log P: -0.21084866
• 摩尔折射率: 97.1153 cm^3
• 极化性: 36.94633 Å^3
• 极化表面积: 82.52 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: 1.34
• LOG S: -3.03
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3