2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine

• ChemBase ID: 491326
• Molecular Formular: C22H37N5O2
• Molecular Mass: 403.56148
• Monoisotopic Mass: 403.29472545
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)ncc(c1N(C)C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncc(c(n1)N(C)C)C)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-17-14-23-21(24-20(17)25(2)3)27-8-6-18-13-19(26-9-11-29-12-10-26)5-7-22(18,15-27)16-28-4/h14,18-19H,5-13,15-16H2,1-4H3/t18-,19-,22+/m1/s1
• InChIKey: VTUCLNHNLPUFTI-KNKQGSTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine
• Synonyms: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N,N,5-trimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.78952783
• LogD (pH = 7.4): 1.9695271
• Log P: 2.8241413
• Molar Refractivity: 118.837 cm^3
• Polarizability: 44.61288 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.47
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 5