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

• ChemBase编号: 580186
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N[C@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H24N4O4/c1-3-20-18(25)16-9-14(11-23(16)10-13-6-8-27-12-13)21-19(26)17(24)15-5-4-7-22(15)2/h4-8,12,14,16H,3,9-11H2,1-2H3,(H,20,25)(H,21,26)/t14-,16-/m0/s1
• InChIKey: OGPZBAALILKFAF-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.132738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13053495
• LogD (pH = 7.4): 0.42052752
• Log P: 0.42582825
• 摩尔折射率: 99.5167 cm^3
• 极化性: 37.98931 Å^3
• 极化表面积: 96.58 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.66
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 7