2-cyclopropyl-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 443147
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c(n(cc3)C)cc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C22H29N3O/c1-23-12-8-18-13-17(3-6-20(18)23)14-24-11-2-9-22(15-24)10-7-21(26)25(16-22)19-4-5-19/h3,6,8,12-13,19H,2,4-5,7,9-11,14-16H2,1H3
• InChIKey: HBODVVCZDDXNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[(1-methylindol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-[(1-methyl-1H-indol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.45945984
• LogD (pH = 7.4): 1.1324245
• Log P: 2.7430959
• Molar Refractivity: 104.8032 cm^3
• Polarizability: 41.81298 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -4.13
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3