(2S,4S)-4-{[(3-methylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 696374
• Molecular Formular: C24H40N4O
• Molecular Mass: 400.6006
• Monoisotopic Mass: 400.32021192
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NCc1cc(ccc1)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC(C)C)NCc1cccc(c1)C
• InChI: InChI=1S/C24H40N4O/c1-5-11-27-12-9-22(10-13-27)28-17-21(15-23(28)24(29)26-18(2)3)25-16-20-8-6-7-19(4)14-20/h6-8,14,18,21-23,25H,5,9-13,15-17H2,1-4H3,(H,26,29)/t21-,23-/m0/s1
• InChIKey: BNOYUMFSLYXZBZ-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(3-methylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-isopropyl-4-{[(3-methylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-isopropyl-4-[(3-methylbenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7404895
• LogD (pH = 7.4): -1.2393863
• Log P: 2.798055
• Molar Refractivity: 121.3728 cm^3
• Polarizability: 47.755203 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -2.76
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5