N-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-2-methylpropanamide

• ChemBase ID: 481677
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)c2ccc(CNC(=O)C(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)CNC(=O)C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)21(27)23-11-17-5-7-18(8-6-17)22(28)25-13-19(20(14-25)15-26)12-24-9-3-4-10-24/h5-8,16,19-20,26H,3-4,9-15H2,1-2H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: DATJTPKLODTMLN-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-2-methylpropanamide
• IUPAC Traditional name: N-({4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-2-methylpropanamide
• Synonyms: N-(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzyl)-2-methylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.9
• Polar Surface Area: 72.88 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.050132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.443966
• LogD (pH = 7.4): -1.0985143
• Log P: 0.91941875
• Molar Refractivity: 111.4602 cm^3
• Polarizability: 42.67787 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7