N-[4-(2-{3,9-diazaspiro[5.5]undecan-3-yl}-2-oxoethoxy)phenyl]propanamide

• ChemBase ID: 379126
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)COc2ccc(NC(=O)CC)cc2)CCC2(CC1)CCNCC2
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H29N3O3/c1-2-18(24)22-16-3-5-17(6-4-16)26-15-19(25)23-13-9-20(10-14-23)7-11-21-12-8-20/h3-6,21H,2,7-15H2,1H3,(H,22,24)
• InChIKey: JMDUWAYCWDLBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-{3,9-diazaspiro[5.5]undecan-3-yl}-2-oxoethoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-(2-{3,9-diazaspiro[5.5]undecan-3-yl}-2-oxoethoxy)phenyl]propanamide
• Synonyms: N-{4-[2-(3,9-diazaspiro[5.5]undec-3-yl)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0612419
• LogD (pH = 7.4): -1.5880436
• Log P: 1.1697017
• Molar Refractivity: 102.1072 cm^3
• Polarizability: 39.26259 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.84
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5