3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 652247
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CC1c3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H29N3O2/c1-23-12-4-11-22-20(26)21(23)9-13-24(14-10-21)19(25)15-17-8-7-16-5-2-3-6-18(16)17/h2-3,5-6,17H,4,7-15H2,1H3,(H,22,26)
• InChIKey: NTSMQHHAQOUGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(2,3-dihydro-1H-inden-1-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1634338
• LogD (pH = 7.4): 0.55669576
• Log P: 1.0707917
• Molar Refractivity: 102.5606 cm^3
• Polarizability: 39.628986 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.42
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2