(3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 331813
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)cn(cc1)C(C)(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-15(2,3)17-7-5-11(8-17)14(20)16-6-4-12(10-18)13(19)9-16/h5,7-8,12-13,18-19H,4,6,9-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: KSRRUBCIHPIHLZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37407145
• LogD (pH = 7.4): 0.37407148
• Log P: 0.37407154
• 摩尔折射率: 78.1959 cm^3
• 极化性: 29.737213 Å^3
• 极化表面积: 65.7 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: 3
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.93
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3