1,9-dimethyl-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 335372
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1(c2cc(C(=O)N3CC4(N(CC3)C)CCN(C(=O)CC4)C)ccn2)cnnc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H25N7O2/c1-23-8-6-19(5-3-17(23)27)12-25(10-9-24(19)2)18(28)15-4-7-20-16(11-15)26-13-21-22-14-26/h4,7,11,13-14H,3,5-6,8-10,12H2,1-2H3
• InChIKey: USTNNQVSKQCZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.292215
• LogD (pH = 7.4): -1.6108656
• Log P: -1.1861069
• Molar Refractivity: 116.9119 cm^3
• Polarizability: 39.382477 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.45
• LOG S: -2.07
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2