1-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 721203
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)C)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C20H30N4O/c1-22-14-17-6-4-3-5-16(17)13-18(22)19(25)24-12-11-23(2)20(15-24)7-9-21-10-8-20/h3-6,18,21H,7-15H2,1-2H3
• InChIKey: ZANNQFAEUFNBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1-methyl-4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6225076
• LogD (pH = 7.4): -1.9279261
• Log P: 0.69952667
• Molar Refractivity: 101.4519 cm^3
• Polarizability: 39.716507 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.27
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 1