1-[(4aR,8aR)-7-(3-chloro-2-methylbenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 685363
• Molecular Formular: C19H25ClN2O4
• Molecular Mass: 380.8658
• Monoisotopic Mass: 380.15028497
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)C)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cccc(c1C)Cl)O
• InChI: InChI=1S/C19H25ClN2O4/c1-13-15(4-3-5-16(13)20)18(24)22-9-7-19(25)6-8-21(10-14(19)11-22)17(23)12-26-2/h3-5,14,25H,6-12H2,1-2H3/t14-,19-/m0/s1
• InChIKey: NOTPPHZICQCOAN-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-7-(3-chloro-2-methylbenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-7-(3-chloro-2-methylbenzoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(3-chloro-2-methylbenzoyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.65
• Polar Surface Area: 70.08 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.386888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58421063
• LogD (pH = 7.4): 0.5842108
• Log P: 0.5842108
• Molar Refractivity: 99.7218 cm^3
• Polarizability: 38.186203 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3