N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 576064
• 分子式: C24H30N2O6S
• 平均质量: 474.5698
• 单一同位素质量: 474.18245769
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)C)CCC(=O)N1
• InChI: InChI=1S/C24H30N2O6S/c1-26(19-14-33(30,31)15-20(19)27)23(29)10-12-24(11-9-22(28)25-24)13-16-7-8-21(32-2)18-6-4-3-5-17(16)18/h3-8,19-20,27H,9-15H2,1-2H3,(H,25,28)/t19-,20-,24?/m1/s1
• InChIKey: ACBRLBWXTISCIE-GNPFLCDCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.523983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.017278478
• LogD (pH = 7.4): -0.017278321
• Log P: -0.017278
• 摩尔折射率: 122.4878 cm^3
• 极化性: 50.05852 Å^3
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.75
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 6