9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 716630
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: C12(C(=O)NCCN1C)CCN(c1c3c(ncc1)ccc(c3)Cl)CC2
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H21ClN4O/c1-22-11-8-21-17(24)18(22)5-9-23(10-6-18)16-4-7-20-15-3-2-13(19)12-14(15)16/h2-4,7,12H,5-6,8-11H2,1H3,(H,21,24)
• InChIKey: YATOIJGIXANMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(6-chloroquinolin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92603534
• LogD (pH = 7.4): 1.4787221
• Log P: 1.8211341
• Molar Refractivity: 95.5381 cm^3
• Polarizability: 37.78488 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -3.12
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1