7-(cyclobutylmethyl)-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 845097
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CN1CCCCCC1=O
• InChI: InChI=1S/C21H33N3O3/c25-18-8-2-1-3-11-22(18)15-19(26)24-13-10-21(16-24)9-5-12-23(20(21)27)14-17-6-4-7-17/h17H,1-16H2
• InChIKey: BMWNAFOTVNTQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclobutylmethyl)-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(cyclobutylmethyl)-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(cyclobutylmethyl)-2-[(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.468504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82865053
• LogD (pH = 7.4): 0.8286519
• Log P: 0.8286519
• Molar Refractivity: 103.2127 cm^3
• Polarizability: 40.141186 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.57
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4