8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 735408
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccn1)C
• InChI: InChI=1S/C27H33N5O2/c1-20(2)16-32-26(34)31(19-22-8-6-7-13-28-22)25(33)27(32)11-14-30(15-12-27)18-21-17-29(3)24-10-5-4-9-23(21)24/h4-10,13,17,20H,11-12,14-16,18-19H2,1-3H3
• InChIKey: LDDYNVYYDRZOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1-methylindol-3-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18219784
• LogD (pH = 7.4): 1.3123748
• Log P: 3.1315718
• Molar Refractivity: 132.6039 cm^3
• Polarizability: 52.41767 Å^3
• Polar Surface Area: 61.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -5.12
• Polar Surface Area: 61.68 Å^2