benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase ID: 781642
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)OCc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-20-11-10-19(9-8-17(20)23)15-22(13-12-21(19)2)18(24)25-14-16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3
• InChIKey: YXUVAFNPQOCGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC Traditional name: benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• Synonyms: benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0369267
• LogD (pH = 7.4): 0.66221
• Log P: 1.1239849
• Molar Refractivity: 96.1564 cm^3
• Polarizability: 37.447987 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.36
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3