2-cyclopropanecarbonyl-8-(quinolin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 549387
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc2c(n1)cccc2)C1CC1
• InChI: InChI=1S/C23H27N3O3/c27-21(17-5-6-17)26-15-23(13-20(26)22(28)29)9-11-25(12-10-23)14-18-8-7-16-3-1-2-4-19(16)24-18/h1-4,7-8,17,20H,5-6,9-15H2,(H,28,29)
• InChIKey: MCFUPUMALTZYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(quinolin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(quinolin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(2-quinolinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -3.14
• Polar Surface Area: 73.74 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.4991026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48723364
• LogD (pH = 7.4): -0.5492603
• Log P: -0.48678377
• Molar Refractivity: 108.4357 cm^3
• Polarizability: 43.778748 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4