1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 474051
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: C(=O)(C(=O)N1C[C@@H]([C@@](CC1)(O)C)O)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H18N2O4/c1-13(19)5-7-15(8-10(13)16)12(18)11(17)9-4-3-6-14(9)2/h3-4,6,10,16,19H,5,7-8H2,1-2H3/t10-,13+/m0/s1
• InChIKey: UVLYIZGRRFDSPY-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 13.465974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73720014
• LogD (pH = 7.4): -0.7372005
• Log P: -0.73720014
• 摩尔折射率: 68.8639 cm^3
• 极化性: 26.3784 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.06
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2