(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 627835
• Molecular Formular: C29H37N3O4
• Molecular Mass: 491.62178
• Monoisotopic Mass: 491.27840668
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H37N3O4/c1-35-26-11-8-20(14-27(26)36-2)17-31-18-23(15-24(19-31)29(34)32-12-3-4-13-32)28(33)30-25-10-9-21-6-5-7-22(21)16-25/h8-11,14,16,23-24H,3-7,12-13,15,17-19H2,1-2H3,(H,30,33)/t23-,24+/m1/s1
• InChIKey: OQNNRTPXLDXQSI-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7181185
• LogD (pH = 7.4): 2.4418254
• Log P: 3.6951644
• Molar Refractivity: 142.156 cm^3
• Polarizability: 54.169216 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.88
• LOG S: -4.6
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5