1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 442945
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: C12(N(CCCN(C(=O)CCc3cnccc3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H30N4O/c1-21-13-8-19(9-14-21)16-23(12-4-11-22(19)2)18(24)7-6-17-5-3-10-20-15-17/h3,5,10,15H,4,6-9,11-14,16H2,1-2H3
• InChIKey: XEEDXKXBZMPBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3,7-dimethyl-11-(3-pyridin-3-ylpropanoyl)-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.4191413
• LogD (pH = 7.4): -1.6815037
• Log P: 0.335954
• Molar Refractivity: 97.6815 cm^3
• Polarizability: 38.01761 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -1.75
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3