2-cyclopropanecarbonyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 596766
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]cc(c1)C)CC2
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-12-8-14(20-10-12)17(24)21-6-4-19(5-7-21)9-15(18(25)26)22(11-19)16(23)13-2-3-13/h8,10,13,15,20H,2-7,9,11H2,1H3,(H,25,26)
• InChIKey: UXTZDZVPBJDOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6536863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97052574
• LogD (pH = 7.4): -2.4505062
• Log P: 0.87304986
• Molar Refractivity: 95.0432 cm^3
• Polarizability: 36.188946 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: -1.31
• LOG S: -2.01
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3