(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-ol

• ChemBase编号: 400808
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C17H24N2O2S/c1-11(2)8-12-10-19(6-5-17(12,3)21)16(20)14-9-15-13(18-14)4-7-22-15/h4,7,9,11-12,18,21H,5-6,8,10H2,1-3H3/t12-,17+/m0/s1
• InChIKey: XUCPHEZLZSEHPU-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.812958
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4306471
• LogD (pH = 7.4): 2.4291964
• Log P: 2.4306657
• 摩尔折射率: 89.3132 cm^3
• 极化性: 35.319584 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.03
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3