2-[benzyl(methyl)amino]-N-[(2S)-pyrrolidin-2-ylmethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 397894
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: C1(C(=O)NC[C@H]2NCCC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC[C@@H]1CCCN1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-26(17-18-8-3-2-4-9-18)23(14-19-10-5-6-11-20(19)15-23)22(27)25-16-21-12-7-13-24-21/h2-6,8-11,21,24H,7,12-17H2,1H3,(H,25,27)/t21-/m0/s1
• InChIKey: CXAAXFPPRBYIMO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-[(2S)-pyrrolidin-2-ylmethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-[(2S)-pyrrolidin-2-ylmethyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-[(2S)-2-pyrrolidinylmethyl]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.627904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5927694
• LogD (pH = 7.4): -0.48351562
• Log P: 3.2514575
• Molar Refractivity: 109.727 cm^3
• Polarizability: 43.014668 Å^3
• Polar Surface Area: 44.37 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: 3.12
• LOG S: -4.51
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6