(4aS,8aR)-1-(3-aminopropyl)-6-[(3-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 738208
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H30N4O/c1-15-17-5-2-3-6-18(17)23-19(15)14-24-12-9-20-16(13-24)7-8-21(26)25(20)11-4-10-22/h2-3,5-6,16,20,23H,4,7-14,22H2,1H3/t16-,20+/m0/s1
• InChIKey: PZKJXQAWSNGVLQ-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[(3-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[(3-methyl-1H-indol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-methyl-1H-indol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.5775187
• Log P: 1.2350683
• Molar Refractivity: 105.7835 cm^3
• Polarizability: 42.231407 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.766682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9313593

供应商提供(Chembridge)

• Log P: 1.88
• LOG S: -3.39
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2