1-methyl-9-(prop-2-en-1-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 496420
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1c2n(nc1CN1CC3(N(CC1)C)CCN(C(=O)CC3)CC=C)cccn2
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C19H27N7O/c1-3-9-25-11-7-19(6-5-17(25)27)15-24(13-12-23(19)2)14-16-21-18-20-8-4-10-26(18)22-16/h3-4,8,10H,1,5-7,9,11-15H2,2H3
• InChIKey: GXOMECWVIOESAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(prop-2-en-1-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-9-(prop-2-en-1-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-1-methyl-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.097503
• LogD (pH = 7.4): -0.31469715
• Log P: 0.784504
• Molar Refractivity: 116.4819 cm^3
• Polarizability: 39.866226 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.41
• LOG S: -2.24
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4