3-methyl-7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 774738
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc3c4c([nH]c3cc1)CCCC4)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H23N3O3/c1-22-11-20(26-19(22)25)8-9-23(12-20)18(24)13-6-7-17-15(10-13)14-4-2-3-5-16(14)21-17/h6-7,10,21H,2-5,8-9,11-12H2,1H3
• InChIKey: RBSVMNDXPRUISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.825449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1516237
• LogD (pH = 7.4): 2.1516237
• Log P: 2.1516237
• Molar Refractivity: 97.9311 cm^3
• Polarizability: 38.17695 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.11
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 1