(2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(morpholin-4-yl)-2-oxoacetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 596281
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C(=O)N2CCOCC2)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H26N4O5/c1-2-19-16(23)15-9-14(11-22(15)10-13-3-6-27-12-13)20-17(24)18(25)21-4-7-26-8-5-21/h3,6,12,14-15H,2,4-5,7-11H2,1H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: UKTOKASJZNPICY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(morpholin-4-yl)-2-oxoacetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(morpholin-4-yl)-2-oxoacetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-furylmethyl)-4-{[morpholin-4-yl(oxo)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.196441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6331255
• LogD (pH = 7.4): -1.1418612
• Log P: -1.130063
• 摩尔折射率: 96.8567 cm^3
• 极化性: 37.47234 Å^3
• 极化表面积: 104.12 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: 6
• 质子供体: 2
• Log P: -2.03
• LOG S: -1.53
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6