(3R,4R)-1-(4-methoxybenzoyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase编号: 611978
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCc1ncc(nc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)NCc1cnc(cn1)C)O
• InChI: InChI=1S/C18H22N4O3/c1-12-7-20-14(8-19-12)9-21-16-10-22(11-17(16)23)18(24)13-3-5-15(25-2)6-4-13/h3-8,16-17,21,23H,9-11H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SJLWEADYXQOGAT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-methoxybenzoyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-methoxybenzoyl)-4-{[(5-methylpyrazin-2-yl)methyl]amino}pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(4-methoxybenzoyl)-4-{[(5-methyl-2-pyrazinyl)methyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.171922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9771873
• LogD (pH = 7.4): -0.630667
• Log P: -0.49095893
• 摩尔折射率: 92.1492 cm^3
• 极化性: 35.885017 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.44
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5