6-{[(3R)-3-hydroxypyrrolidin-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: 479701
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1C[C@@H](CC1)O)cc(s2)C
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C18H21N5O3S/c1-11-7-23-9-13(21-18(23)27-11)6-19-16(25)15-3-2-12(20-17(15)26)8-22-5-4-14(24)10-22/h2-3,7,9,14,24H,4-6,8,10H2,1H3,(H,19,25)(H,20,26)/t14-/m1/s1
• InChIKey: YTPPSUXRMCRBOW-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R)-3-hydroxypyrrolidin-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-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(3R)-3-hydroxypyrrolidin-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: 10.169125
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6555889
• LogD (pH = 7.4): -0.9741886
• Log P: -0.5853417
• 摩尔折射率: 115.3881 cm^3
• 极化性: 38.527603 Å^3
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.3
• LOG S: -3.08
• 极化表面积: 102.73 Å^2
• 可自由旋转的化学键: 5