3,5-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 818870
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1([nH]c2c(c1C)cc(cc2)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)cc(cc2)C
• InChI: InChI=1S/C20H28N4O2/c1-13-4-5-16-15(10-13)14(2)19(21-16)20(25)22-17-11-26-12-18(17)24-8-6-23(3)7-9-24/h4-5,10,17-18,21H,6-9,11-12H2,1-3H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: SJDMAQVKWNYQOK-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42118278
• LogD (pH = 7.4): 1.3106455
• Log P: 1.8599659
• Molar Refractivity: 103.5636 cm^3
• Polarizability: 40.765022 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: 2.6
• LOG S: -4.02
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3