(4aR,6R,8aS)-2-(1H-indol-5-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 506071
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cc2c([nH]cc2)cc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccc2c(c1)cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C24H35N3O2/c1-28-18-24-7-4-22(27-10-12-29-13-11-27)15-21(24)6-9-26(17-24)16-19-2-3-23-20(14-19)5-8-25-23/h2-3,5,8,14,21-22,25H,4,6-7,9-13,15-18H2,1H3/t21-,22-,24+/m1/s1
• InChIKey: NVLRHVRIKTYBCZ-AKFKNWHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-(1H-indol-5-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-(1H-indol-5-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-(1H-indol-5-ylmethyl)-8a-(methoxymethyl)-6-morpholin-4-yldecahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9133222
• LogD (pH = 7.4): 0.03078862
• Log P: 2.7850578
• Molar Refractivity: 117.644 cm^3
• Polarizability: 47.27798 Å^3
• Polar Surface Area: 40.73 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: 1.98
• LOG S: -2.78
• Polar Surface Area: 40.73 Å^2
• Rotatable Bonds: 5