N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 599975
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)C)C1)Cc1nc(no1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)C)NC(=O)c1ncc(nc1)C
• InChI: InChI=1S/C17H23N7O3/c1-4-18-17(26)14-5-12(8-24(14)9-15-21-11(3)23-27-15)22-16(25)13-7-19-10(2)6-20-13/h6-7,12,14H,4-5,8-9H2,1-3H3,(H,18,26)(H,22,25)/t12-,14-/m0/s1
• InChIKey: ZMYUIZGILYAYBZ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.806805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.275274
• LogD (pH = 7.4): -1.2159252
• Log P: -1.2151135
• 摩尔折射率: 97.002 cm^3
• 极化性: 36.470695 Å^3
• 极化表面积: 126.14 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: 8
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.49
• 极化表面积: 126.14 Å^2
• 可自由旋转的化学键: 6