N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 525445
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H20N4O4/c1-11(23)21-16-10-22(18(25)15-7-20-17(24)8-19-15)9-14(16)12-3-5-13(26-2)6-4-12/h3-8,14,16H,9-10H2,1-2H3,(H,20,24)(H,21,23)/t14-,16+/m0/s1
• InChIKey: XSMJYMOTLHWQHF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.694393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.061870556
• LogD (pH = 7.4): -0.06401013
• Log P: -0.061843153
• 摩尔折射率: 93.4732 cm^3
• 极化性: 35.69108 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.7
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4