N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide

• ChemBase编号: 409063
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c(c2c(nc1SCC(=O)N[C@@H]1C[C@H](N(C1)C)CO)cccc2)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C16H20N4O3S/c1-20-7-10(6-11(20)8-21)17-14(22)9-24-16-18-13-5-3-2-4-12(13)15(23)19-16/h2-5,10-11,21H,6-9H2,1H3,(H,17,22)(H,18,19,23)/t10-,11+/m1/s1
• InChIKey: PRVOJVWHRHQKPD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(4-hydroxyquinazolin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.361466
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1215404
• LogD (pH = 7.4): 0.5445612
• Log P: 0.9428522
• 摩尔折射率: 93.2991 cm^3
• 极化性: 37.099926 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 3
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5