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

• ChemBase ID: 497250
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C12(N(CCN(C1)Cc1oc3c(c1)cccc3)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H29N3O2/c1-3-11-25-12-10-22(9-8-21(25)26)17-24(14-13-23(22)2)16-19-15-18-6-4-5-7-20(18)27-19/h3-7,15H,1,8-14,16-17H2,2H3
• InChIKey: JXGFWVNBINZZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.99962926
• LogD (pH = 7.4): 0.6793189
• Log P: 2.0881739
• Molar Refractivity: 108.1429 cm^3
• Polarizability: 43.072407 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: 2.56
• LOG S: -4.07
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4