8-cyclopropanecarbonyl-2-[3-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 432660
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)C(=O)CCn1cccc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)CCn1cccc1
• InChI: InChI=1S/C20H27N3O4/c24-17(5-10-21-8-1-2-9-21)23-14-20(13-16(23)19(26)27)6-11-22(12-7-20)18(25)15-3-4-15/h1-2,8-9,15-16H,3-7,10-14H2,(H,26,27)
• InChIKey: RGGFNHSKBQZVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-[3-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-[3-(pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-[3-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8773575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9068225
• LogD (pH = 7.4): -2.5044317
• Log P: 0.72071654
• Molar Refractivity: 98.549 cm^3
• Polarizability: 38.298885 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.36
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 5