(3S,4R)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 438105
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C17H22N4O2S/c1-11-3-7-24-16(11)12-2-5-21(10-14(12)22)17(23)13-9-20-6-4-18-8-15(20)19-13/h3,7,9,12,14,18,22H,2,4-6,8,10H2,1H3/t12-,14-/m1/s1
• InChIKey: BQWSVXIFPUPOLI-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.361615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18674627
• LogD (pH = 7.4): 0.8619598
• Log P: 0.922827
• 摩尔折射率: 93.0717 cm^3
• 极化性: 35.36922 Å^3
• 极化表面积: 70.39 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: -0.53
• LOG S: -2.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2