3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase ID: 322591
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N[C@@H]2C(=O)NCCCC2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N[C@H]2CCCCNC2=O)CCC(=O)N1
• InChI: InChI=1S/C25H31N3O4/c1-32-21-10-9-17(18-6-2-3-7-19(18)21)16-25(14-12-23(30)28-25)13-11-22(29)27-20-8-4-5-15-26-24(20)31/h2-3,6-7,9-10,20H,4-5,8,11-16H2,1H3,(H,26,31)(H,27,29)(H,28,30)/t20-,25?/m0/s1
• InChIKey: QECPEPWPAMNIJF-JINQPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[(3S)-2-oxo-3-azepanyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702615
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.626296
• LogD (pH = 7.4): 1.6262943
• Log P: 1.6262962
• Molar Refractivity: 121.0474 cm^3
• Polarizability: 48.29599 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.25
• LOG S: -1.88
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6