2-methoxyethyl 9-[(2-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

• ChemBase ID: 386601
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)OCCOC)CCC2(CC1)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CCN(CC2)Cc1ccccc1C#N
• InChI: InChI=1S/C21H29N3O3/c1-26-14-15-27-20(25)24-12-8-21(9-13-24)6-10-23(11-7-21)17-19-5-3-2-4-18(19)16-22/h2-5H,6-15,17H2,1H3
• InChIKey: JCEAQEKVXOFQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 9-[(2-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 9-[(2-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• Synonyms: 2-methoxyethyl 9-(2-cyanobenzyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35048917
• LogD (pH = 7.4): 1.4231648
• Log P: 2.2504847
• Molar Refractivity: 104.9512 cm^3
• Polarizability: 40.60152 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -2.63