11-(5-methoxy-1H-indole-2-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 466079
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-23-11-7-21(8-12-23)15-25(10-4-9-24(21)2)20(26)19-14-16-13-17(27-3)5-6-18(16)22-19/h5-6,13-14,22H,4,7-12,15H2,1-3H3
• InChIKey: SOHJDBMIGLYXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(5-methoxy-1H-indole-2-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(5-methoxy-1H-indole-2-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(5-methoxy-1H-indol-2-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.655025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5714276
• LogD (pH = 7.4): -0.91136056
• Log P: 0.9899843
• Molar Refractivity: 108.6132 cm^3
• Polarizability: 42.749916 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.88
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2