8-(1H-indol-2-ylmethyl)-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 709941
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C22H30N4O3/c1-16(2)26-20(27)22(25(21(26)28)12-13-29-3)8-10-24(11-9-22)15-18-14-17-6-4-5-7-19(17)23-18/h4-7,14,16,23H,8-13,15H2,1-3H3
• InChIKey: PGPZWYBXIQMIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-indol-2-ylmethyl)-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1H-indol-2-ylmethyl)-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1H-indol-2-ylmethyl)-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.660733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0860444
• LogD (pH = 7.4): 0.67684954
• Log P: 1.7217287
• Molar Refractivity: 112.1179 cm^3
• Polarizability: 44.4856 Å^3
• Polar Surface Area: 68.88 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.77
• Polar Surface Area: 68.88 Å^2