1-methyl-4-[(5-methylfuran-2-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 370844
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C12(N(CCN(C1)Cc1oc(cc1)C)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(o1)C
• InChI: InChI=1S/C19H29N3O2/c1-4-10-22-11-9-19(8-7-18(22)23)15-21(13-12-20(19)3)14-17-6-5-16(2)24-17/h4-6H,1,7-15H2,2-3H3
• InChIKey: ZEXBHEBLZFWKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(5-methylfuran-2-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[(5-methylfuran-2-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-1-methyl-4-[(5-methyl-2-furyl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7325789
• LogD (pH = 7.4): -0.015362257
• Log P: 1.2688572
• Molar Refractivity: 96.9649 cm^3
• Polarizability: 37.29862 Å^3
• Polar Surface Area: 39.93 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: 1.73
• LOG S: -3.09
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4