(4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 693278
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cc(c(cc3C)OC)C)CC2)CCC1=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCCN1CCCC1=O
• InChI: InChI=1S/C25H37N3O3/c1-18-15-23(31-3)19(2)14-21(18)17-26-13-9-22-20(16-26)7-8-25(30)28(22)12-5-11-27-10-4-6-24(27)29/h14-15,20,22H,4-13,16-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: DOLXOZRAKGAHNJ-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-(4-methoxy-2,5-dimethylbenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3922406
• LogD (pH = 7.4): 0.16793057
• Log P: 1.841581
• Molar Refractivity: 123.5597 cm^3
• Polarizability: 47.594788 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -0.81
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6