1-(cyclopropylmethyl)-3-hydroxy-3-{[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}piperidin-2-one

• ChemBase编号: 561541
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12n(cc(n1)CNCC1(C(=O)N(CC3CC3)CCC1)O)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNCC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C17H24N4O2S/c1-12-8-21-10-14(19-16(21)24-12)7-18-11-17(23)5-2-6-20(15(17)22)9-13-3-4-13/h8,10,13,18,23H,2-7,9,11H2,1H3
• InChIKey: OSQCXGIEIKLDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0592155
• LogD (pH = 7.4): 0.5907528
• Log P: 0.98151207
• 摩尔折射率: 104.48 cm^3
• 极化性: 35.920425 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.87
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6