5-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 763384
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(n2c(n1)scc2)CN1C[C@H](CC1)O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H24N4O2S/c1-22(9-7-15-5-3-2-4-6-15)19(26)18-17(14-23-10-8-16(25)13-23)24-11-12-27-20(24)21-18/h2-6,11-12,16,25H,7-10,13-14H2,1H3/t16-/m0/s1
• InChIKey: QZWTWXNHRXZVOI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15257597
• LogD (pH = 7.4): 1.4790267
• Log P: 1.6097256
• 摩尔折射率: 118.6589 cm^3
• 极化性: 40.566227 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.44
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6