9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 468902
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(n(cc1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C21H29N5O2/c1-16-18(5-9-24(16)2)20(28)25-11-7-21(8-12-25)6-3-19(27)26(14-21)10-4-17-13-22-15-23-17/h5,9,13,15H,3-4,6-8,10-12,14H2,1-2H3,(H,22,23)
• InChIKey: BLAXCPTUVIYVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1,2-dimethylpyrrole-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20563002
• LogD (pH = 7.4): 0.53138494
• Log P: 0.58339083
• Molar Refractivity: 108.6417 cm^3
• Polarizability: 40.830498 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.1
• LOG S: -3.22
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4