1-[(4aR,8aR)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 615703
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)Cc4c(OC)cccc4)CC3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H31N3O3/c1-16-13-17(2)25-23(16)24(29)27-11-6-8-19-15-26(12-10-20(19)27)22(28)14-18-7-4-5-9-21(18)30-3/h4-5,7,9,13,19-20,25H,6,8,10-12,14-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: BHDFSZMUKNBVEF-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• Synonyms: (4aR*,8aR*)-1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-6-[(2-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0719185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.364834
• LogD (pH = 7.4): 2.3648345
• Log P: 2.3648345
• Molar Refractivity: 117.9502 cm^3
• Polarizability: 44.679443 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -5.52
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3