2-[3-(cyclopropylcarbamoyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 396356
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: C(=O)(NC1CC1)c1cc(C(N2CCSCC2)C(=O)O)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(N1CCSCC1)C(=O)O)NC1CC1
• InChI: InChI=1S/C16H20N2O3S/c19-15(17-13-4-5-13)12-3-1-2-11(10-12)14(16(20)21)18-6-8-22-9-7-18/h1-3,10,13-14H,4-9H2,(H,17,19)(H,20,21)
• InChIKey: XHCNTLYEMZKTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylcarbamoyl)phenyl]-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: [3-(cyclopropylcarbamoyl)phenyl](thiomorpholin-4-yl)acetic acid
• 别名: {3-[(cyclopropylamino)carbonyl]phenyl}(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2749507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.204673
• LogD (pH = 7.4): -1.2979547
• Log P: -1.2037705
• 摩尔折射率: 86.977 cm^3
• 极化性: 33.389862 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.75
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5