2-{3-oxo-9-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 692451
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC2(CN(C(=O)CC2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)[C@@H]2C[C@H]2c2ccccc2)CCC1=O
• InChI: InChI=1S/C21H26N2O4/c24-18-6-7-21(14-23(18)13-19(25)26)8-10-22(11-9-21)20(27)17-12-16(17)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: VKWMBMPVWHFWOR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-9-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {3-oxo-9-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: (3-oxo-9-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-2,9-diazaspiro[5.5]undec-2-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8032277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71888673
• LogD (pH = 7.4): -2.2806962
• Log P: 0.98020977
• Molar Refractivity: 99.5488 cm^3
• Polarizability: 38.721268 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.12
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4