2-(3,4-dimethoxyphenyl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one

• ChemBase ID: 683918
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C12(N(CCCN(C(=O)Cc3cc(c(cc3)OC)OC)C1)C)CCN(CC2)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H33N3O3/c1-22-12-8-21(9-13-22)16-24(11-5-10-23(21)2)20(25)15-17-6-7-18(26-3)19(14-17)27-4/h6-7,14H,5,8-13,15-16H2,1-4H3
• InChIKey: GTGIIUDSFHGZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• Synonyms: 11-[(3,4-dimethoxyphenyl)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8819287
• LogD (pH = 7.4): -1.2388674
• Log P: 0.79371524
• Molar Refractivity: 108.1638 cm^3
• Polarizability: 42.10603 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -4.0
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4