(4aR,8aS)-1-(1H-indole-6-carbonyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 633374
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C25H29N3O/c29-25(21-9-8-20-10-13-26-23(20)17-21)28-14-4-7-22-18-27(16-12-24(22)28)15-11-19-5-2-1-3-6-19/h1-3,5-6,8-10,13,17,22,24,26H,4,7,11-12,14-16,18H2/t22-,24+/m1/s1
• InChIKey: OTPAKRKGPFLPAV-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(1H-indole-6-carbonyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-1-(1H-indole-6-carbonyl)-6-(2-phenylethyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-1-(1H-indol-6-ylcarbonyl)-6-(2-phenylethyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0535755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5195669
• LogD (pH = 7.4): 1.9172304
• Log P: 3.8603
• Molar Refractivity: 118.1208 cm^3
• Polarizability: 46.432114 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.0
• LOG S: -4.63
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4