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

• ChemBase编号: 602166
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1sccc1)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C18H23N3O3S/c1-2-19-18(23)16-9-13(11-21(16)12-14-5-3-7-24-14)20-17(22)10-15-6-4-8-25-15/h3-8,13,16H,2,9-12H2,1H3,(H,19,23)(H,20,22)/t13-,16-/m0/s1
• InChIKey: FVTYEZHANDJLMQ-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.660803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27876636
• LogD (pH = 7.4): 1.1212696
• Log P: 1.1556561
• 摩尔折射率: 95.861 cm^3
• 极化性: 37.10522 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: 0.29
• LOG S: -3.39
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7