(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 515449
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C21H30N4O/c1-14-4-3-5-17-15(2)18(23-21(14)17)13-24-10-8-19-16(12-24)6-7-20(26)25(19)11-9-22/h3-5,16,19,23H,6-13,22H2,1-2H3/t16-,19+/m0/s1
• InChIKey: SXFLEHBIDOKGJL-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.091955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.403322
• LogD (pH = 7.4): -1.5691876
• Log P: 1.68853
• Molar Refractivity: 105.9593 cm^3
• Polarizability: 42.151646 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.6
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4