{3-[(1-methyl-1H-indol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 351562
• Molecular Formular: C23H35N3O
• Molecular Mass: 369.5435
• Monoisotopic Mass: 369.27801276
• SMILES: n1(c2c(cc1)cc(CN1CC(C3(CC1)CCN(CC3)CCC)CO)cc2)C
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C23H35N3O/c1-3-10-25-12-7-23(8-13-25)9-14-26(17-21(23)18-27)16-19-4-5-22-20(15-19)6-11-24(22)2/h4-6,11,15,21,27H,3,7-10,12-14,16-18H2,1-2H3
• InChIKey: LYUVVOCKUFZPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1-methyl-1H-indol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {3-[(1-methylindol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: {3-[(1-methyl-1H-indol-5-yl)methyl]-9-propyl-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9809349
• LogD (pH = 7.4): -1.3816353
• Log P: 2.766798
• Molar Refractivity: 113.8486 cm^3
• Polarizability: 45.355865 Å^3
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.4
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 5