11-(2-chloropyridine-4-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 634851
• Molecular Formular: C17H25ClN4O
• Molecular Mass: 336.8596
• Monoisotopic Mass: 336.17168912
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C17H25ClN4O/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
• InChIKey: CIFCTFZKTIGRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-chloropyridine-4-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(2-chloropyridine-4-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(2-chloroisonicotinoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7474523
• LogD (pH = 7.4): -1.0956479
• Log P: 0.7354418
• Molar Refractivity: 94.8952 cm^3
• Polarizability: 36.053284 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.76
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 1