N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 371561
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nccnc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)NC(=O)c1nccnc1
• InChI: InChI=1S/C19H22FN5O2/c1-2-22-19(27)17-9-15(24-18(26)16-10-21-6-7-23-16)12-25(17)11-13-4-3-5-14(20)8-13/h3-8,10,15,17H,2,9,11-12H2,1H3,(H,22,27)(H,24,26)/t15-,17-/m0/s1
• InChIKey: XWAVKTVEXLFQHV-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-fluorobenzyl)pyrrolidin-3-yl]pyrazine-2-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.14
• LOG S: -3.34
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.25902352
• LogD (pH = 7.4): 0.28164595
• Log P: 0.2955701
• 摩尔折射率: 98.0594 cm^3
• 极化性: 37.41653 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.530976
• 质子受体: 5
• 质子供体: 2