2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 431000
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc3c([nH]2)c(c(cc3)C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H28N4O2/c1-14-4-5-16-18(15(14)2)22-17(21-16)12-23-9-7-20(13-23)6-3-8-24(10-11-25)19(20)26/h4-5,25H,3,6-13H2,1-2H3,(H,21,22)
• InChIKey: XFLMIWYOXZOTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0024337
• LogD (pH = 7.4): 0.75172013
• Log P: 1.5627171
• Molar Refractivity: 101.8258 cm^3
• Polarizability: 40.322807 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.69
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4