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

• ChemBase编号: 423618
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)O)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H23N5O4/c1-3-19-18(26)15-6-12(9-23(15)10-13-5-4-11(2)27-13)22-17(25)14-7-21-16(24)8-20-14/h4-5,7-8,12,15H,3,6,9-10H2,1-2H3,(H,19,26)(H,21,24)(H,22,25)/t12-,15-/m0/s1
• InChIKey: RUWDQYMAEDPOJM-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}-5-hydroxypyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.708833
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0458822
• LogD (pH = 7.4): -0.32308373
• Log P: -0.29643166
• 摩尔折射率: 97.678 cm^3
• 极化性: 37.04189 Å^3
• 极化表面积: 120.59 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: -0.64
• LOG S: -2.69
• 极化表面积: 120.59 Å^2
• 可自由旋转的化学键: 6