(3R)-1-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase ID: 540038
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(Cc2c(OCCCCN3CCOCC3)cccc2)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c22-18-7-9-21(16-18)15-17-5-1-2-6-19(17)24-12-4-3-8-20-10-13-23-14-11-20/h1-2,5-6,18,22H,3-4,7-16H2/t18-/m1/s1
• InChIKey: WTZXJWKCETUGMZ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)pyrrolidin-3-ol
• Synonyms: (3R)-1-[2-(4-morpholin-4-ylbutoxy)benzyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2556255
• LogD (pH = 7.4): 0.16926724
• Log P: 1.3925376
• Molar Refractivity: 96.5264 cm^3
• Polarizability: 37.847923 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -1.38
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8