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

• ChemBase ID: 414845
• Molecular Formular: C24H40N4O
• Molecular Mass: 400.6006
• Monoisotopic Mass: 400.32021192
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(ccc(c1)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1cc(C)ccc1C
• InChI: InChI=1S/C24H40N4O/c1-5-11-27-12-9-22(10-13-27)28-17-21(15-23(28)24(29)25-6-2)26-16-20-14-18(3)7-8-19(20)4/h7-8,14,21-23,26H,5-6,9-13,15-17H2,1-4H3,(H,25,29)/t21-,23+/m1/s1
• InChIKey: QVGBQBPLHGXINY-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6550677
• LogD (pH = 7.4): -1.1950991
• Log P: 2.8949013
• Molar Refractivity: 121.9952 cm^3
• Polarizability: 47.675797 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: 3.6
• LOG S: -2.58
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5