3,7-dimethyl-11-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 615665
• Molecular Formular: C23H37N5
• Molecular Mass: 383.57338
• Monoisotopic Mass: 383.30489621
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C23H37N5/c1-19(2)16-28-21-9-6-5-8-20(21)24-22(28)17-27-13-7-12-26(4)23(18-27)10-14-25(3)15-11-23/h5-6,8-9,19H,7,10-18H2,1-4H3
• InChIKey: JNYZZXIRESKMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7940485
• LogD (pH = 7.4): -0.02899222
• Log P: 2.5997007
• Molar Refractivity: 117.7353 cm^3
• Polarizability: 47.228054 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.63
• LOG S: -4.94
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4