[(4aS,8aR)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 852057
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: c1(C(=O)N2[C@H]3[C@](CN(CC3)CCC)(CO)CCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C21H35N3O2/c1-5-10-22-12-8-19-21(14-22,15-25)9-7-11-24(19)20(26)18-13-16(3)23(6-2)17(18)4/h13,19,25H,5-12,14-15H2,1-4H3/t19-,21-/m1/s1
• InChIKey: YUSNOOLEDBMCEY-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-6-propyl-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-6-propyloctahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2997353
• LogD (pH = 7.4): 0.29587442
• Log P: 1.8988053
• Molar Refractivity: 107.7604 cm^3
• Polarizability: 40.787968 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.63
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5