2-(pyridin-2-ylmethyl)-9-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 563679
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C23H30N4O2/c1-17-14-20(18(2)25(17)3)22(29)26-12-9-23(10-13-26)8-7-21(28)27(16-23)15-19-6-4-5-11-24-19/h4-6,11,14H,7-10,12-13,15-16H2,1-3H3
• InChIKey: SMRDGEOBYPCNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-9-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-9-(1,2,5-trimethylpyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-2-ylmethyl)-9-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4290504
• LogD (pH = 7.4): 1.4465095
• Log P: 1.4467369
• Molar Refractivity: 113.9803 cm^3
• Polarizability: 43.022835 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.7
• LOG S: -1.37
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3