2-(3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 686156
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: n1(c(c(c2c1cccc2)CN1C[C@H]2[C@](CC1)(O)CCCC2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)c(c2c1cccc2)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H28N2O3/c1-15-18(17-7-2-3-8-19(17)23(15)14-20(24)25)13-22-11-10-21(26)9-5-4-6-16(21)12-22/h2-3,7-8,16,26H,4-6,9-14H2,1H3,(H,24,25)/t16-,21-/m0/s1
• InChIKey: QFIQTCSOGDFKDW-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-methyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (3-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2-methylindol-1-yl)acetic acid
• Synonyms: (3-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-2-methyl-1H-indol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.060813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24741243
• LogD (pH = 7.4): -0.23592207
• Log P: -0.23544508
• Molar Refractivity: 101.9199 cm^3
• Polarizability: 40.587715 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -6.1
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 4