3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase ID: 387501
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N[C@@H]2C(=O)NCCCC2)CCC1=O
• Canonical SMILES: O=C(N[C@H]1CCCCNC1=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H29N3O3/c28-21(26-20-7-3-4-14-25-23(20)30)10-12-24(13-11-22(29)27-24)16-17-8-9-18-5-1-2-6-19(18)15-17/h1-2,5-6,8-9,15,20H,3-4,7,10-14,16H2,(H,25,30)(H,26,28)(H,27,29)/t20-,24?/m0/s1
• InChIKey: KUOACMADALWMIB-QHELBMECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC Traditional name: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(3S)-2-oxo-3-azepanyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.840181
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7839673
• LogD (pH = 7.4): 1.7839661
• Log P: 1.7839675
• Molar Refractivity: 114.5842 cm^3
• Polarizability: 45.77774 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.33
• LOG S: -2.03
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6