(4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase ID: 588646
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(c(Cl)ccc1)OCC
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C18H25ClN2O3/c1-2-24-16-14(19)7-5-8-15(16)20-17(22)21-11-10-18(23)9-4-3-6-13(18)12-21/h5,7-8,13,23H,2-4,6,9-12H2,1H3,(H,20,22)/t13-,18-/m0/s1
• InChIKey: MVWMBQPQPKETMP-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• Synonyms: (4aS*,8aS*)-N-(3-chloro-2-ethoxyphenyl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7092688
• LogD (pH = 7.4): 2.7092493
• Log P: 2.709269
• Molar Refractivity: 95.5094 cm^3
• Polarizability: 36.5174 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.68
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3