4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}pyridin-2-amine

• ChemBase ID: 828813
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: N1(C(=O)c2cc(ncc2)N)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H27N5O/c1-20-10-5-17(6-11-20)13-22(9-3-8-21(17)2)16(23)14-4-7-19-15(18)12-14/h4,7,12H,3,5-6,8-11,13H2,1-2H3,(H2,18,19)
• InChIKey: ZJJSARPGQPTHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}pyridin-2-amine
• Synonyms: 4-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.96036
• LogD (pH = 7.4): -2.211996
• Log P: -0.32324845
• Molar Refractivity: 94.043 cm^3
• Polarizability: 35.2557 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: 0.61
• LOG S: -2.04
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 1