(2S,4S)-1-{[4-(benzyloxy)phenyl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 585902
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCc1ccccc1)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C28H34N4O2S/c1-19(2)29-27(33)26-15-25(35-28-30-20(3)14-21(4)31-28)17-32(26)16-22-10-12-24(13-11-22)34-18-23-8-6-5-7-9-23/h5-14,19,25-26H,15-18H2,1-4H3,(H,29,33)/t25-,26-/m0/s1
• InChIKey: PYDFRZHNLICBFX-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(benzyloxy)phenyl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(benzyloxy)phenyl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(benzyloxy)benzyl]-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.89075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.988711
• LogD (pH = 7.4): 4.334223
• Log P: 4.4721465
• 摩尔折射率: 142.7759 cm^3
• 极化性: 55.43047 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.43
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8