methyl 4-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate

• ChemBase ID: 372103
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)c4ccc(C(=O)OC)cc4)CCC3)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N3O4/c1-33-26(32)18-10-8-17(9-11-18)24(30)29-13-4-6-20-16-28(14-12-23(20)29)25(31)22-15-19-5-2-3-7-21(19)27-22/h2-3,5,7-11,15,20,23,27H,4,6,12-14,16H2,1H3/t20-,23+/m1/s1
• InChIKey: NWGWYMRGVFSOIA-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-decahydro-1,6-naphthyridine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 4-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-octahydro-1,6-naphthyridine-1-carbonyl]benzoate
• Synonyms: methyl 4-{[(4aR*,8aS*)-6-(1H-indol-2-ylcarbonyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8517122
• LogD (pH = 7.4): 2.8517082
• Log P: 2.8517125
• Molar Refractivity: 125.5977 cm^3
• Polarizability: 48.48876 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -6.52
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3