2-oxo-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 472195
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-11-4-5-12(2)17-16(11)13(3)18(22-17)19(26)24-8-6-21(7-9-24)14(20(27)28)10-15(25)23-21/h4-5,14,22H,6-10H2,1-3H3,(H,23,25)(H,27,28)
• InChIKey: MCJWZYVEIROXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.118558
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0063340804
• LogD (pH = 7.4): -1.6974704
• Log P: 1.3897135
• Molar Refractivity: 104.7138 cm^3
• Polarizability: 40.511906 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.12
• LOG S: -3.2
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 2