3,4,7-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 695516
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H30N4O2/c1-13-5-6-14(2)19-18(13)15(3)20(23-19)21(26)22-16-11-27-12-17(16)25-9-7-24(4)8-10-25/h5-6,16-17,23H,7-12H2,1-4H3,(H,22,26)/t16-,17-/m0/s1
• InChIKey: RBDGIFUIXPTKSG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,4,7-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• Synonyms: 3,4,7-trimethyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09060302
• LogD (pH = 7.4): 1.8228145
• Log P: 2.3733873
• Molar Refractivity: 108.6048 cm^3
• Polarizability: 42.53092 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -4.51
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3