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

• ChemBase编号: 844619
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)O)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H25N5O4/c1-2-18-17(25)14-7-11(10-22(14)12-3-5-26-6-4-12)21-16(24)13-8-20-15(23)9-19-13/h8-9,11-12,14H,2-7,10H2,1H3,(H,18,25)(H,20,23)(H,21,24)/t11-,14-/m0/s1
• InChIKey: PEPLLJWBVWDQSD-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.710433
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1249812
• LogD (pH = 7.4): -1.5786252
• Log P: -1.3195267
• 摩尔折射率: 94.0003 cm^3
• 极化性: 36.155834 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.17
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5