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

• ChemBase编号: 676632
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1cn(nc1)C)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H31N5O3/c1-3-20-19(26)17-10-15(13-24(17)16-6-8-27-9-7-16)22-18(25)5-4-14-11-21-23(2)12-14/h11-12,15-17H,3-10,13H2,1-2H3,(H,20,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: CHZLFCBTEUCNSY-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8751996
• LogD (pH = 7.4): -1.1741585
• Log P: -0.7083302
• 摩尔折射率: 113.9475 cm^3
• 极化性: 39.73285 Å^3
• 极化表面积: 88.49 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: 0.21
• LOG S: -3.44
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7