(2S,4S)-N-ethyl-1-(furan-2-ylmethyl)-4-[2-(2-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 745086
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(C)cccc1)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-3-22-21(26)19-12-17(13-24(19)14-18-9-6-10-27-18)23-20(25)11-16-8-5-4-7-15(16)2/h4-10,17,19H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,19-/m0/s1
• InChIKey: QCEZOSHTUYHWBF-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.820663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81844795
• LogD (pH = 7.4): 1.7160993
• Log P: 1.7561961
• 摩尔折射率: 104.0123 cm^3
• 极化性: 40.179516 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.82
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7