11-(isoquinolin-5-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 562822
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: C12(N(CCCN(C1)Cc1c3c(cncc3)ccc1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H30N4/c1-23-13-8-21(9-14-23)17-25(12-4-11-24(21)2)16-19-6-3-5-18-15-22-10-7-20(18)19/h3,5-7,10,15H,4,8-9,11-14,16-17H2,1-2H3
• InChIKey: OYOITBPDYRCIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(isoquinolin-5-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(isoquinolin-5-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(isoquinolin-5-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.579895
• LogD (pH = 7.4): -1.5519558
• Log P: 1.5441011
• Molar Refractivity: 105.1502 cm^3
• Polarizability: 42.26356 Å^3
• Polar Surface Area: 22.61 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: 2.36
• LOG S: -2.68
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 2