(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyrimidin-2-yl)-decahydroisoquinoline

• ChemBase ID: 496597
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(c2ncccn2)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-24-15-19-5-3-17(22-9-11-25-12-10-22)13-16(19)4-8-23(14-19)18-20-6-2-7-21-18/h2,6-7,16-17H,3-5,8-15H2,1H3/t16-,17-,19+/m1/s1
• InChIKey: GOYPJWIIMUWXHB-LMMKCTJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyrimidin-2-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyrimidin-2-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-pyrimidin-2-yldecahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.93375665
• LogD (pH = 7.4): 0.8392165
• Log P: 1.6082186
• Molar Refractivity: 99.0537 cm^3
• Polarizability: 38.030205 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -2.54
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4