2-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 606813
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCCN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCCN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C19H25ClN4O/c20-14-3-4-15-16(12-14)23-17(22-15)2-1-11-24-13-19(6-5-18(24)25)7-9-21-10-8-19/h3-4,12,21H,1-2,5-11,13H2,(H,22,23)
• InChIKey: HJVIMHXGKXVTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.741576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.474882
• LogD (pH = 7.4): -0.62984234
• Log P: 1.7975724
• Molar Refractivity: 98.9648 cm^3
• Polarizability: 39.884468 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.93
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4