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

• ChemBase ID: 320555
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[5-(oxolan-2-yl)thiophen-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({[5-(oxolan-2-yl)thiophen-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid
• Synonyms: trans-4-[({[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4639897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6983938
• LogD (pH = 7.4): -0.06661727
• Log P: 2.771252
• Molar Refractivity: 87.4703 cm^3
• Polarizability: 33.75217 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.06
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5