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

• ChemBase编号: 490041
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C19H23N5O3/c1-2-21-19(27)17-9-14(23-18(26)16-10-20-6-7-22-16)12-24(17)11-13-4-3-5-15(25)8-13/h3-8,10,14,17,25H,2,9,11-12H2,1H3,(H,21,27)(H,23,26)/t14-,17+/m1/s1
• InChIKey: GKDXKDGZWGTQQS-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416247
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.76485807
• LogD (pH = 7.4): -0.17160568
• Log P: -0.15069717
• 摩尔折射率: 99.8239 cm^3
• 极化性: 38.339607 Å^3
• 极化表面积: 107.45 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: 6
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.07
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6