8-(3-chloro-4-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 850607
• Molecular Formular: C17H21ClN2O4
• Molecular Mass: 352.81264
• Monoisotopic Mass: 352.11898484
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c(cc1)OC)Cl)CCC2)C
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H21ClN2O4/c1-19-11-17(24-16(19)22)6-3-8-20(9-7-17)15(21)12-4-5-14(23-2)13(18)10-12/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: TWURPFYRQLHIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloro-4-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(3-chloro-4-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(3-chloro-4-methoxybenzoyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8602095
• LogD (pH = 7.4): 1.8602097
• Log P: 1.8602097
• Molar Refractivity: 90.1089 cm^3
• Polarizability: 34.674946 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.52
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2