methyl 4-({[(3S,5S)-1-{[4-(diethylamino)phenyl]methyl}-5-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase ID: 745382
• Molecular Formular: C31H39N5O3
• Molecular Mass: 529.67306
• Monoisotopic Mass: 529.30529013
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C31H39N5O3/c1-4-35(5-2)28-14-10-24(11-15-28)21-36-22-27(33-19-23-8-12-26(13-9-23)31(38)39-3)17-29(36)30(37)34-20-25-7-6-16-32-18-25/h6-16,18,27,29,33H,4-5,17,19-22H2,1-3H3,(H,34,37)/t27-,29-/m0/s1
• InChIKey: NIQCSYHJXPCEPI-YTMVLYRLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954363
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.078258865
• LogD (pH = 7.4): 2.056558
• Log P: 3.6615245
• Molar Refractivity: 155.4599 cm^3
• Polarizability: 59.803673 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.31
• LOG S: -5.04
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 9