1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase ID: 476552
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C21H30N2O3/c1-25-18-5-2-3-6-19(18)26-14-20(24)23-12-10-21(16-23)9-4-11-22(15-21)13-17-7-8-17/h2-3,5-6,17H,4,7-16H2,1H3
• InChIKey: QFIOLFGQDLLBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyphenoxy)ethanone
• Synonyms: 7-(cyclopropylmethyl)-2-[(2-methoxyphenoxy)acetyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.576502
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3003097
• LogD (pH = 7.4): -0.08229354
• Log P: 2.1046557
• Molar Refractivity: 101.4082 cm^3
• Polarizability: 39.854023 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -1.95
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5