7-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 410189
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C17H20ClN3O2/c1-20-10-17(23-16(20)22)7-4-8-21(11-17)9-14-15(18)12-5-2-3-6-13(12)19-14/h2-3,5-6,19H,4,7-11H2,1H3
• InChIKey: NCWVLKRUXKECBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7956793
• LogD (pH = 7.4): 2.3541021
• Log P: 2.6200886
• Molar Refractivity: 89.4152 cm^3
• Polarizability: 35.95852 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.68
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2