2-[3-(1H-imidazol-1-yl)propyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 697728
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C22H29N5O2/c1-18-4-2-5-19(24-18)21(29)26-13-8-22(9-14-26)7-6-20(28)27(16-22)12-3-11-25-15-10-23-17-25/h2,4-5,10,15,17H,3,6-9,11-14,16H2,1H3
• InChIKey: VRVIEPKPFUWNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-9-(6-methylpyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-9-[(6-methylpyridin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.110707924
• LogD (pH = 7.4): 0.35355
• Log P: 0.4222163
• Molar Refractivity: 110.9604 cm^3
• Polarizability: 42.303993 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.31
• LOG S: -3.66
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5