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

• ChemBase编号: 404238
• 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)CCc1ccncc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C20H30N4O3/c1-2-22-20(26)18-13-16(14-24(18)17-7-11-27-12-8-17)23-19(25)4-3-15-5-9-21-10-6-15/h5-6,9-10,16-18H,2-4,7-8,11-14H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: BUAMNQDFPNHHRF-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-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-pyridin-4-ylpropanoyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.13486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6371944
• LogD (pH = 7.4): -0.8214307
• Log P: -0.3538627
• 摩尔折射率: 102.8872 cm^3
• 极化性: 40.242855 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