8-(2-aminopyridine-4-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 476370
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)N)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H26N4O2/c20-16-10-15(5-8-21-16)18(25)22-9-1-6-19(12-22)7-4-17(24)23(13-19)11-14-2-3-14/h5,8,10,14H,1-4,6-7,9,11-13H2,(H2,20,21)
• InChIKey: ATGFCTOQJSWAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminopyridine-4-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-aminopyridine-4-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-aminoisonicotinoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51872927
• LogD (pH = 7.4): 0.6383469
• Log P: 0.64012545
• Molar Refractivity: 96.7369 cm^3
• Polarizability: 36.38284 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.6
• LOG S: -2.21
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3