9-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 747788
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H20ClN5O2/c18-11-1-2-12-13(9-11)22-14(21-12)10-15(24)23-7-3-17(4-8-23)16(25)19-5-6-20-17/h1-2,9,20H,3-8,10H2,(H,19,25)(H,21,22)
• InChIKey: LUGDKYKZXYGCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(5-chloro-1H-benzimidazol-2-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.522786
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6862522
• LogD (pH = 7.4): -0.09780048
• Log P: 0.11434852
• Molar Refractivity: 93.2044 cm^3
• Polarizability: 37.43129 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.31
• LOG S: -3.41
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2