1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 464367
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [C@]12(CN(C(=O)CN3Cc4c(CC3)cccc4)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c24-15-20-8-3-9-21-18(20)7-11-23(14-20)19(25)13-22-10-6-16-4-1-2-5-17(16)12-22/h1-2,4-5,18,21,24H,3,6-15H2/t18-,20-/m1/s1
• InChIKey: BWRSMLZHKDOMGN-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: [(4aS*,8aR*)-6-(3,4-dihydro-2(1H)-isoquinolinylacetyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4710765
• LogD (pH = 7.4): -2.1185334
• Log P: 0.37862188
• Molar Refractivity: 99.1703 cm^3
• Polarizability: 38.72322 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.1
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3