(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 560140
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4c(cc3)CCC4)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H29N3O2/c22-10-2-11-24-19-9-12-23(14-18(19)7-8-20(24)25)21(26)17-6-5-15-3-1-4-16(15)13-17/h5-6,13,18-19H,1-4,7-12,14,22H2/t18-,19+/m0/s1
• InChIKey: OFLLPWVWFUCSPI-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9413549
• LogD (pH = 7.4): -1.2170447
• Log P: 1.067165
• Molar Refractivity: 102.9886 cm^3
• Polarizability: 39.33393 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.9
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4