2-(2-hydroxyethyl)-8-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 695412
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCn2c(C)nc3c2cccc3)CCC1=O
• InChI: InChI=1S/C22H30N4O3/c1-17-23-18-5-2-3-6-19(18)26(17)12-8-21(29)24-11-4-9-22(15-24)10-7-20(28)25(16-22)13-14-27/h2-3,5-6,27H,4,7-16H2,1H3
• InChIKey: HOLOXJGYBRCLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36944667
• LogD (pH = 7.4): 0.2883504
• Log P: 0.31199914
• Molar Refractivity: 110.0059 cm^3
• Polarizability: 43.765522 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.4
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5