methyl 4-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase ID: 394748
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H32N4O3/c1-36-29(35)22-10-8-20(9-11-22)17-31-25-15-27(28(34)32-18-21-5-4-12-30-16-21)33(19-25)26-13-23-6-2-3-7-24(23)14-26/h2-12,16,25-27,31H,13-15,17-19H2,1H3,(H,32,34)/t25-,27-/m0/s1
• InChIKey: OFYNJCUUUHKDAA-BDYUSTAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate
• Synonyms: methyl 4-{[((3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1053234
• LogD (pH = 7.4): 1.6179973
• Log P: 3.2281816
• Molar Refractivity: 139.2689 cm^3
• Polarizability: 54.096516 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.24
• LOG S: -4.69
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8