N-{3-[(3S,4S)-3,4-dihydroxypiperidine-1-carbonyl]-4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl}acetamide

• ChemBase编号: 488279
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(n2c(ccc2C)C)ccc(c1)NC(=O)C)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CC[C@@H]([C@H](C1)O)O)n1c(C)ccc1C
• InChI: InChI=1S/C20H25N3O4/c1-12-4-5-13(2)23(12)17-7-6-15(21-14(3)24)10-16(17)20(27)22-9-8-18(25)19(26)11-22/h4-7,10,18-19,25-26H,8-9,11H2,1-3H3,(H,21,24)/t18-,19-/m0/s1
• InChIKey: UWWOGIQWPNLPSG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4S)-3,4-dihydroxypiperidine-1-carbonyl]-4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl}acetamide
• IUPAC传统名: N-{3-[(3S,4S)-3,4-dihydroxypiperidine-1-carbonyl]-4-(2,5-dimethylpyrrol-1-yl)phenyl}acetamide
• 别名: N-[3-{[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]carbonyl}-4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.637848
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49735472
• LogD (pH = 7.4): 0.49735454
• Log P: 0.4973548
• 摩尔折射率: 114.666 cm^3
• 极化性: 39.283207 Å^3
• 极化表面积: 94.8 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: 3
• Log P: 0.27
• LOG S: -3.45
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 3