3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 658706
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H25NO4/c21-17-6-4-15(5-7-17)18(22)20-9-8-14(12-20)10-13-2-1-3-16(11-13)19(23)24/h1-3,11,14-15,17,21H,4-10,12H2,(H,23,24)/t14?,15-,17+
• InChIKey: ZCSLRVICZCSXCH-YHKVIRHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-({1-[(cis-4-hydroxycyclohexyl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6839789
• LogD (pH = 7.4): -0.9822847
• Log P: 2.1505733
• Molar Refractivity: 91.0958 cm^3
• Polarizability: 35.13592 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.52
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4