(4aS,8aS)-N-(4-ethylphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase ID: 702653
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H26N2O2/c1-2-14-6-8-16(9-7-14)19-17(21)20-12-11-18(22)10-4-3-5-15(18)13-20/h6-9,15,22H,2-5,10-13H2,1H3,(H,19,21)/t15-,18-/m0/s1
• InChIKey: QOTSOQVBSCFOEO-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-N-(4-ethylphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-N-(4-ethylphenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• Synonyms: (4aS*,8aS*)-N-(4-ethylphenyl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.684307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8640778
• LogD (pH = 7.4): 2.8640776
• Log P: 2.8640778
• Molar Refractivity: 89.135 cm^3
• Polarizability: 33.84073 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.99
• LOG S: -3.96
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2