(2S,4S)-1-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-acetamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 361619
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1ccc(cc1)OCCN(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCCN(C)C)NC(=O)C
• InChI: InChI=1S/C20H32N4O3/c1-5-21-20(26)19-12-17(22-15(2)25)14-24(19)13-16-6-8-18(9-7-16)27-11-10-23(3)4/h6-9,17,19H,5,10-14H2,1-4H3,(H,21,26)(H,22,25)/t17-,19-/m0/s1
• InChIKey: WZSNJWFHZKFROR-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-1-{4-[2-(dimethylamino)ethoxy]benzyl}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.060872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.038907
• LogD (pH = 7.4): -1.2482716
• Log P: 0.2091615
• 摩尔折射率: 106.3406 cm^3
• 极化性: 41.5259 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.36
• LOG S: -2.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9