2-[methyl(2-phenylethyl)amino]-N-[(1s,4s)-4-aminocyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 645609
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: C1(C(=O)N[C@@H]2CC[C@H](N)CC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-28(16-15-19-7-3-2-4-8-19)25(17-20-9-5-6-10-21(20)18-25)24(29)27-23-13-11-22(26)12-14-23/h2-10,22-23H,11-18,26H2,1H3,(H,27,29)/t22-,23+
• InChIKey: UJUQMWKQPUKITD-ZRZAMGCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-[(1s,4s)-4-aminocyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-[(1s,4s)-4-aminocyclohexyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: N-(cis-4-aminocyclohexyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.658462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0734684
• LogD (pH = 7.4): 0.14434893
• Log P: 3.7446277
• Molar Refractivity: 118.8876 cm^3
• Polarizability: 46.629868 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -5.1
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6