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

• ChemBase编号: 853380
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccncc1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-2-22-20(26)18-11-17(13-24(18)12-16-7-10-27-14-16)23-19(25)4-3-15-5-8-21-9-6-15/h5-10,14,17-18H,2-4,11-13H2,1H3,(H,22,26)(H,23,25)/t17-,18-/m0/s1
• InChIKey: MOJXSWYORNRPDB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-furylmethyl)-4-[(3-pyridin-4-ylpropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.702833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44415033
• LogD (pH = 7.4): 0.5135103
• Log P: 0.5496698
• 摩尔折射率: 101.5377 cm^3
• 极化性: 39.369003 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.62
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8