(1r,4r)-4-({[5-(oxolan-2-yl)thiophen-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 320555
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: s1c(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc1C1OCCC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H23NO4S/c19-16(15-8-7-14(23-15)13-2-1-9-22-13)18-10-11-3-5-12(6-4-11)17(20)21/h7-8,11-13H,1-6,9-10H2,(H,18,19)(H,20,21)/t11-,12-,13?
• InChIKey: CRFZOPGKWCPSSH-TWEVBFGDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[5-(oxolan-2-yl)thiophen-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({[5-(oxolan-2-yl)thiophen-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid
• 别名: trans-4-[({[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4639897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6983938
• LogD (pH = 7.4): -0.06661727
• Log P: 2.771252
• 摩尔折射率: 87.4703 cm^3
• 极化性: 33.75217 Å^3
• 极化表面积: 75.63 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: 1.64
• LOG S: -3.06
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5