2-(4-cyclopentylphenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 847923
• 分子式: C17H23NO2S
• 平均质量: 305.43502
• 单一同位素质量: 305.14494998
• SMILES: N1(C(C(=O)O)c2ccc(cc2)C2CCCC2)CCSCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C1CCCC1)N1CCSCC1
• InChI: InChI=1S/C17H23NO2S/c19-17(20)16(18-9-11-21-12-10-18)15-7-5-14(6-8-15)13-3-1-2-4-13/h5-8,13,16H,1-4,9-12H2,(H,19,20)
• InChIKey: JRCFHKHNHWLPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentylphenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: (4-cyclopentylphenyl)(thiomorpholin-4-yl)acetic acid
• 别名: (4-cyclopentylphenyl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7077731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91276073
• LogD (pH = 7.4): 0.9002808
• Log P: 0.912746
• 摩尔折射率: 87.3813 cm^3
• 极化性: 34.141827 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.15
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4