1-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 514502
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H30N4O/c1-14-13-15(2)22(17(23)21-14)12-11-20-16-3-5-18(6-4-16)7-9-19-10-8-18/h13,16,19-20H,3-12H2,1-2H3
• InChIKey: CUQAOTMMTYKRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5105762
• LogD (pH = 7.4): -4.0989594
• Log P: 0.91740656
• Molar Refractivity: 94.2636 cm^3
• Polarizability: 36.443996 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.32
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4