3-[2-(propan-2-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 610407
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: C(=O)(N1CCC2(CC1)CCNCC2)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)N1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C17H26N4O/c1-13(2)15-19-11-14(12-20-15)16(22)21-9-5-17(6-10-21)3-7-18-8-4-17/h11-13,18H,3-10H2,1-2H3
• InChIKey: JNIGXCUZGUJTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(2-isopropylpyrimidine-5-carbonyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(2-isopropylpyrimidin-5-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0700998
• LogD (pH = 7.4): -1.5111897
• Log P: 1.2842256
• Molar Refractivity: 87.8158 cm^3
• Polarizability: 33.465546 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.9
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2