(4aS,8aR)-1-(3-aminopropyl)-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 790747
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H29N5O/c1-15-22-17(19-5-2-3-10-24(15)19)14-23-12-8-18-16(13-23)6-7-20(26)25(18)11-4-9-21/h2-3,5,10,16,18H,4,6-9,11-14,21H2,1H3/t16-,18+/m0/s1
• InChIKey: UNADDYADJFCQFT-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.912691
• LogD (pH = 7.4): -3.7805212
• Log P: -0.6544197
• Molar Refractivity: 103.9755 cm^3
• Polarizability: 40.62512 Å^3
• Polar Surface Area: 66.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.33
• Polar Surface Area: 66.87 Å^2
• Rotatable Bonds: 5