(1s,4s)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclohexan-1-ol

• ChemBase ID: 752438
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)OC
• InChI: InChI=1S/C19H27NO4/c1-23-16-7-8-18(24-2)17(11-16)14-9-10-20(12-14)19(22)13-3-5-15(21)6-4-13/h7-8,11,13-15,21H,3-6,9-10,12H2,1-2H3/t13-,14?,15+
• InChIKey: XYMAWTXFIMUATC-LNKTZMHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7330785
• LogD (pH = 7.4): 1.7330792
• Log P: 1.7330792
• Molar Refractivity: 92.165 cm^3
• Polarizability: 35.996387 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.34
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4