6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 682652
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1[C@@H](COC)CCC1)cc(s2)C
• Canonical SMILES: COC[C@H]1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H25N5O3S/c1-13-9-25-11-15(23-20(25)29-13)8-21-18(26)17-6-5-14(22-19(17)27)10-24-7-3-4-16(24)12-28-2/h5-6,9,11,16H,3-4,7-8,10,12H2,1-2H3,(H,21,26)(H,22,27)/t16-/m1/s1
• InChIKey: FSYZUQINEPIUJR-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.17219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9107864
• LogD (pH = 7.4): -0.12553744
• Log P: 0.5751475
• 摩尔折射率: 124.7839 cm^3
• 极化性: 42.260498 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.86
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7