(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 596448
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCN(CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC1CCN(CC1)C
• InChI: InChI=1S/C22H34N4O/c1-3-23-22(27)21-14-19(24-18-8-10-25(2)11-9-18)15-26(21)20-12-16-6-4-5-7-17(16)13-20/h4-7,18-21,24H,3,8-15H2,1-2H3,(H,23,27)/t19-,21+/m1/s1
• InChIKey: UDUOQWIJWVRPKR-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(1-methyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.767963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9859464
• LogD (pH = 7.4): -1.3455741
• Log P: 1.3770449
• Molar Refractivity: 110.375 cm^3
• Polarizability: 43.25181 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -1.74
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4