(2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(9H-fluoren-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 386153
• 分子式: C28H32N4OS
• 平均质量: 472.64488
• 单一同位素质量: 472.22968266
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C28H32N4OS/c1-17(2)29-27(33)26-14-23(34-28-30-18(3)11-19(4)31-28)16-32(26)15-20-9-10-25-22(12-20)13-21-7-5-6-8-24(21)25/h5-12,17,23,26H,13-16H2,1-4H3,(H,29,33)/t23-,26-/m0/s1
• InChIKey: MJTFDTIHULWIOB-OZXSUGGESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(9H-fluoren-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(9H-fluoren-2-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(9H-fluoren-2-ylmethyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.148393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7475917
• LogD (pH = 7.4): 4.355153
• Log P: 4.6711183
• 摩尔折射率: 140.5155 cm^3
• 极化性: 55.33739 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.25
• LOG S: -6.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5