N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1H-indole-6-carboxamide

• ChemBase ID: 430539
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H20N2O/c20-17(13-5-4-12-8-9-18-16(12)10-13)19-15-7-6-11-2-1-3-14(11)15/h4-5,8-11,14-15,18H,1-3,6-7H2,(H,19,20)/t11-,14-,15-/m0/s1
• InChIKey: LOXKIVAXUGIGET-CQDKDKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1H-indole-6-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.778116
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1338603
• LogD (pH = 7.4): 3.1338606
• Log P: 3.1338608
• Molar Refractivity: 79.3518 cm^3
• Polarizability: 31.66674 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.26
• LOG S: -3.94
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2