(2S,4S)-4-acetamido-N-ethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 711089
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)N1CCOCC1)NC(=O)C
• InChI: InChI=1S/C20H30N4O3/c1-3-21-20(26)19-12-17(22-15(2)25)14-24(19)13-16-5-4-6-18(11-16)23-7-9-27-10-8-23/h4-6,11,17,19H,3,7-10,12-14H2,1-2H3,(H,21,26)(H,22,25)/t17-,19-/m0/s1
• InChIKey: YKDILLSKOLRJJO-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-(3-morpholin-4-ylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.318196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2379688
• LogD (pH = 7.4): 0.10191338
• Log P: 0.23773165
• 摩尔折射率: 105.3614 cm^3
• 极化性: 40.4341 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.99
• LOG S: -2.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6