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

• ChemBase ID: 553829
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C18H23ClN4O/c19-13-1-2-14-15(11-13)22-16(21-14)4-10-23-12-18(5-3-17(23)24)6-8-20-9-7-18/h1-2,11,20H,3-10,12H2,(H,21,22)
• InChIKey: TYKJIGKBPZMETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7554734
• LogD (pH = 7.4): -0.9183551
• Log P: 1.5049515
• Molar Refractivity: 94.2098 cm^3
• Polarizability: 38.04245 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3