2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}pyridin-4-amine

• ChemBase ID: 753640
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2cc(N)ccn2)CC1
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)c1nccc(c1)N)C
• InChI: InChI=1S/C16H25N5O/c1-19-9-10-20(2)16(12-19)4-7-21(8-5-16)15(22)14-11-13(17)3-6-18-14/h3,6,11H,4-5,7-10,12H2,1-2H3,(H2,17,18)
• InChIKey: KEYDQKGTOCPDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}pyridin-4-amine
• IUPAC Traditional name: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}pyridin-4-amine
• Synonyms: 2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8577285
• LogD (pH = 7.4): -2.1581764
• Log P: -0.5918154
• Molar Refractivity: 88.4921 cm^3
• Polarizability: 33.416416 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.23
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 1