(2S,4R)-4-amino-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 366234
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1C[C@@H](C[C@H]1C(=O)NC(C)C)N)O)C
• InChI: InChI=1S/C16H26N4O3/c1-9(2)19-16(23)14-4-12(17)6-20(14)7-13-11(8-21)5-18-10(3)15(13)22/h5,9,12,14,21-22H,4,6-8,17H2,1-3H3,(H,19,23)/t12-,14+/m1/s1
• InChIKey: RAWRXJONSJKYHU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.177303
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.221447
• LogD (pH = 7.4): -2.4738975
• Log P: -1.813388
• 摩尔折射率: 88.0647 cm^3
• 极化性: 34.375927 Å^3
• 极化表面积: 111.71 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: 4
• Log P: -0.53
• LOG S: -2.41
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 5