2-(cyclopropylmethyl)-9-[4-(prop-2-en-1-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 501602
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CC=C)CC2)CC1CC1
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C23H30N2O2/c1-2-3-18-6-8-20(9-7-18)22(27)24-14-12-23(13-15-24)11-10-21(26)25(17-23)16-19-4-5-19/h2,6-9,19H,1,3-5,10-17H2
• InChIKey: ZXYIPARBJCRNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-9-[4-(prop-2-en-1-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-9-[4-(prop-2-en-1-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-allylbenzoyl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.034929
• LogD (pH = 7.4): 3.0349295
• Log P: 3.0349295
• Molar Refractivity: 108.3212 cm^3
• Polarizability: 41.40285 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -4.05
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5