2-(3-oxo-9-{spiro[2.3]hexane-1-carbonyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid

• ChemBase ID: 329560
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC2(CN(C(=O)CC2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)C2CC32CCC3)CCC1=O
• InChI: InChI=1S/C18H26N2O4/c21-14-2-5-17(12-20(14)11-15(22)23)6-8-19(9-7-17)16(24)13-10-18(13)3-1-4-18/h13H,1-12H2,(H,22,23)
• InChIKey: ZDNNMHSYXYZWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-9-{spiro[2.3]hexane-1-carbonyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid
• IUPAC Traditional name: (3-oxo-9-{spiro[2.3]hexane-1-carbonyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetic acid
• Synonyms: [3-oxo-9-(spiro[2.3]hex-1-ylcarbonyl)-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8032732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5718017
• LogD (pH = 7.4): -3.1336102
• Log P: 0.12729566
• Molar Refractivity: 86.7277 cm^3
• Polarizability: 33.966606 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.39
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3