2-{4-cyclopentanecarbonyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase ID: 321479
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: N1(C(=O)C2CCCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)C1CCCC1
• InChI: InChI=1S/C18H29N3O4/c1-19-10-11-21(17(25)14-4-2-3-5-14)13-18(19)7-6-15(22)20(9-8-18)12-16(23)24/h14H,2-13H2,1H3,(H,23,24)
• InChIKey: DUJXRMLLTSVFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-cyclopentanecarbonyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC Traditional name: {4-cyclopentanecarbonyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• Synonyms: [4-(cyclopentylcarbonyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.585266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7933128
• LogD (pH = 7.4): -2.9275143
• Log P: -2.7951078
• Molar Refractivity: 92.606 cm^3
• Polarizability: 36.21073 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.71
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3