9-(2-hydroxyethyl)-1-methyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 434497
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)c2[nH]cc(c2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C18H28N4O3/c1-14-11-15(19-12-14)17(25)22-8-7-20(2)18(13-22)4-3-16(24)21(6-5-18)9-10-23/h11-12,19,23H,3-10,13H2,1-2H3
• InChIKey: FNMZVPHKPZEGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxyethyl)-1-methyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(2-hydroxyethyl)-1-methyl-4-(4-methyl-1H-pyrrole-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(2-hydroxyethyl)-1-methyl-4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6450982
• LogD (pH = 7.4): -0.9650902
• Log P: -0.54240024
• Molar Refractivity: 96.5605 cm^3
• Polarizability: 36.66332 Å^3
• Polar Surface Area: 79.88 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: -1.3
• LOG S: -1.94
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 3