1-[(4aR,8aS)-1-[2-(2-chlorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 535583
• Molecular Formular: C25H29ClN2O3
• Molecular Mass: 440.96236
• Monoisotopic Mass: 440.18667048
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccccc1Cl)CCOc1ccccc1
• InChI: InChI=1S/C25H29ClN2O3/c26-22-11-5-4-7-19(22)17-25(30)28-14-6-8-20-18-27(15-12-23(20)28)24(29)13-16-31-21-9-2-1-3-10-21/h1-5,7,9-11,20,23H,6,8,12-18H2/t20-,23+/m1/s1
• InChIKey: MSDJDHMUNVQHDM-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-[2-(2-chlorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-[2-(2-chlorophenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-1-[(2-chlorophenyl)acetyl]-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.313424
• LogD (pH = 7.4): 3.3134243
• Log P: 3.3134243
• Molar Refractivity: 121.4556 cm^3
• Polarizability: 47.366856 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -4.68
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6