2-cyclopropanecarbonyl-8-(1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 859223
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)C1CC1)CCN(CC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O4/c26-19(14-5-6-14)25-13-22(12-18(25)21(28)29)7-9-24(10-8-22)20(27)17-11-15-3-1-2-4-16(15)23-17/h1-4,11,14,18,23H,5-10,12-13H2,(H,28,29)
• InChIKey: DTLHZLCUZGYUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(1H-indol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6346793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48342007
• LogD (pH = 7.4): -1.952132
• Log P: 1.3785063
• Molar Refractivity: 106.3297 cm^3
• Polarizability: 41.855293 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -3.07
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3