(2S,4S)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 396153
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)Sc1nc(ccn1)C)C/C(=C/c1ccccc1)/C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C/C(=C/c1ccccc1)/C)Sc1nccc(n1)C)C
• InChI: InChI=1S/C23H30N4OS/c1-16(2)25-22(28)21-13-20(29-23-24-11-10-18(4)26-23)15-27(21)14-17(3)12-19-8-6-5-7-9-19/h5-12,16,20-21H,13-15H2,1-4H3,(H,25,28)/b17-12+/t20-,21-/m0/s1
• InChIKey: JREXFUAPOBBTIE-KXCYRINISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-isopropyl-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-isopropyl-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.15054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9487116
• LogD (pH = 7.4): 3.4240642
• Log P: 3.6272516
• 摩尔折射率: 121.7092 cm^3
• 极化性: 46.92276 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6