1-methyl-9-(prop-2-en-1-yl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 323772
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: n1c(noc1CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)C(C)C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-5-9-24-10-8-19(7-6-17(24)25)14-23(12-11-22(19)4)13-16-20-18(15(2)3)21-26-16/h5,15H,1,6-14H2,2-4H3
• InChIKey: OTDPGLWACTYHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(prop-2-en-1-yl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1649052
• LogD (pH = 7.4): 0.62661666
• Log P: 1.5817412
• Molar Refractivity: 103.1932 cm^3
• Polarizability: 39.23353 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.49
• LOG S: -3.11
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5