(3R,4R)-N-cyclohexyl-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 795351
• Molecular Formular: C17H31N3O3
• Molecular Mass: 325.44634
• Monoisotopic Mass: 325.23654187
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H31N3O3/c21-13-15-12-20(17(22)18-16-4-2-1-3-5-16)11-14(15)10-19-6-8-23-9-7-19/h14-16,21H,1-13H2,(H,18,22)/t14-,15-/m1/s1
• InChIKey: QQSYIZWYLVMVQA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-cyclohexyl-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-cyclohexyl-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-cyclohexyl-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6840755
• LogD (pH = 7.4): -0.24152595
• Log P: -0.05778971
• Molar Refractivity: 89.7922 cm^3
• Polarizability: 35.056473 Å^3
• Polar Surface Area: 65.04 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: 0.42
• LOG S: -1.93
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4