(2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 782533
• Molecular Formular: C25H42N4O2
• Molecular Mass: 430.62658
• Monoisotopic Mass: 430.3307766
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(ccc(c1)C)C)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCC)NCc1cc(C)ccc1C
• InChI: InChI=1S/C25H42N4O2/c1-5-11-28-12-8-23(9-13-28)29-18-22(16-24(29)25(30)26-10-14-31-4)27-17-21-15-19(2)6-7-20(21)3/h6-7,15,22-24,27H,5,8-14,16-18H2,1-4H3,(H,26,30)/t22-,24-/m0/s1
• InChIKey: BVWCHTYISFDPHC-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.057047
• LogD (pH = 7.4): -1.5988709
• Log P: 2.4911177
• Molar Refractivity: 128.2901 cm^3
• Polarizability: 50.193905 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.37
• LOG S: -2.3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7