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

• ChemBase编号: 447637
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1cnccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-2-22-20(26)18-12-16(14-24(18)17-7-10-27-11-8-17)23-19(25)6-5-15-4-3-9-21-13-15/h3-4,9,13,16-18H,2,5-8,10-12,14H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: SFMFRBJZUIXNLH-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6125405
• LogD (pH = 7.4): -0.82101196
• Log P: -0.3538627
• 摩尔折射率: 102.8872 cm^3
• 极化性: 40.243004 Å^3
• 极化表面积: 83.56 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: 0.77
• LOG S: -1.29
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7