2-cyclopropyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 754726
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C23H31N3O2/c27-21-10-12-23(17-26(21)18-8-9-18)11-5-15-25(16-23)22(28)19-6-1-2-7-20(19)24-13-3-4-14-24/h1-2,6-7,18H,3-5,8-17H2
• InChIKey: HBOYJRIHHFXOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2906156
• LogD (pH = 7.4): 2.2910888
• Log P: 2.291095
• Molar Refractivity: 111.1187 cm^3
• Polarizability: 42.059177 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.14
• LOG S: -2.96
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3