1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase ID: 557802
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C21H32N2O4/c1-15-4-5-16(2)21(17(15)3)27-14-20(25)23-11-18(19(12-23)13-24)10-22-6-8-26-9-7-22/h4-5,18-19,24H,6-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: IYCABXAATZLKMK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• Synonyms: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[(2,3,6-trimethylphenoxy)acetyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3431986
• LogD (pH = 7.4): 1.1164151
• Log P: 1.3099769
• Molar Refractivity: 106.2903 cm^3
• Polarizability: 40.994865 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.82
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6