2-benzyl-8-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 409027
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C25H35N5O/c31-24(23-18-30(27-26-23)22-11-5-2-6-12-22)29-16-8-14-25(20-29)13-7-15-28(19-25)17-21-9-3-1-4-10-21/h1,3-4,9-10,18,22H,2,5-8,11-17,19-20H2
• InChIKey: FMEWSCOOVWHKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0761396
• LogD (pH = 7.4): 2.7158601
• Log P: 4.2201676
• Molar Refractivity: 134.8276 cm^3
• Polarizability: 47.41945 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -4.71
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4