(2S,4S)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 759440
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)24-14-17(13-19(24)20(25)21-3)22-12-6-7-16-8-10-18(11-9-16)23(4)5/h6-11,15,17,19,22H,12-14H2,1-5H3,(H,21,25)/b7-6+/t17-,19-/m0/s1
• InChIKey: VRTWIYAOGUOSSX-XZJTZLQGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-methyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-1-isopropyl-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)-1-isopropyl-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.918037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3760636
• LogD (pH = 7.4): 0.4630803
• Log P: 2.0964565
• 摩尔折射率: 106.3551 cm^3
• 极化性: 40.632004 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.5
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5