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

• ChemBase ID: 439879
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: n1(c(CN2CC3(N(CCC2)C)CCN(CC3)C)ccc1)c1ncccn1
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H30N6/c1-23-14-7-20(8-15-23)17-25(12-5-11-24(20)2)16-18-6-3-13-26(18)19-21-9-4-10-22-19/h3-4,6,9-10,13H,5,7-8,11-12,14-17H2,1-2H3
• InChIKey: DNTPGDXFCREXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.310675
• LogD (pH = 7.4): -1.4395155
• Log P: 1.4090922
• Molar Refractivity: 117.0971 cm^3
• Polarizability: 41.08628 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.34
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 3