2-(7-chloro-1-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 754025
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C18H20ClN3O2/c1-21-14(10-12-4-2-5-13(19)15(12)21)16(23)22-9-7-18(11-22)6-3-8-20-17(18)24/h2,4-5,10H,3,6-9,11H2,1H3,(H,20,24)
• InChIKey: JXIMACLMRZAACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-1-methyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(7-chloro-1-methylindole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(7-chloro-1-methyl-1H-indol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.638855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8459549
• LogD (pH = 7.4): 1.8459549
• Log P: 1.8459551
• Molar Refractivity: 93.3115 cm^3
• Polarizability: 36.503628 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.0
• LOG S: -3.03
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 1