1-{4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 747248
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C15H22N2O4/c1-8-13(9(2)16-14(8)10(3)19)15(21)17-5-4-11(7-18)12(20)6-17/h11-12,16,18,20H,4-7H2,1-3H3/t11-,12-/m1/s1
• InChIKey: BGWDHOPQLLUJJT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.461981
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.71293294
• LogD (pH = 7.4): -0.71293616
• Log P: -0.7129328
• 摩尔折射率: 79.9648 cm^3
• 极化性: 29.764986 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.1
• LOG S: -1.72
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 3