1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 780837
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: C12(N(CCCN(C(=O)CN3Cc4c(CC3)cccc4)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H34N4O/c1-23-14-9-22(10-15-23)18-26(12-5-11-24(22)2)21(27)17-25-13-8-19-6-3-4-7-20(19)16-25/h3-4,6-7H,5,8-18H2,1-2H3
• InChIKey: QNANGVSNWMZITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• Synonyms: 11-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.0149274
• LogD (pH = 7.4): -1.1785002
• Log P: 0.93057805
• Molar Refractivity: 111.8667 cm^3
• Polarizability: 43.32815 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.55
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 2