2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 842708
• 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](NC(=O)c2cc(ncc2)CC)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-15-11-14(5-8-22-15)19(25)23-16-12-18(20(26)21-4-2)24(13-16)17-6-9-27-10-7-17/h5,8,11,16-18H,3-4,6-7,9-10,12-13H2,1-2H3,(H,21,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: FRZXAMFRKLCQPL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: 2-ethyl-N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.28495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9200315
• LogD (pH = 7.4): -0.2858986
• Log P: 0.05330925
• 摩尔折射率: 103.4532 cm^3
• 极化性: 39.956398 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6