N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 334696
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncc(nc2)O)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H22N6O3/c1-2-20-18(27)15-6-13(11-24(15)10-12-4-3-5-19-7-12)23-17(26)14-8-22-16(25)9-21-14/h3-5,7-9,13,15H,2,6,10-11H2,1H3,(H,20,27)(H,22,25)(H,23,26)/t13-,15+/m1/s1
• InChIKey: FNDVKGRQQMEOKM-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708793
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3869693
• LogD (pH = 7.4): -0.7925447
• Log P: -0.7739121
• 摩尔折射率: 97.9805 cm^3
• 极化性: 37.47564 Å^3
• 极化表面积: 120.34 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: 7
• 质子供体: 3
• Log P: -1.76
• LOG S: -0.41
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 6