9-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 362308
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(C(=O)N2CCCC2)c(N2CCC3(CCC2)CCNCC3)nccc1
• Canonical SMILES: O=C(c1cccnc1N1CCCC2(CC1)CCNCC2)N1CCCC1
• InChI: InChI=1S/C20H30N4O/c25-19(24-13-1-2-14-24)17-5-3-10-22-18(17)23-15-4-6-20(9-16-23)7-11-21-12-8-20/h3,5,10,21H,1-2,4,6-9,11-16H2
• InChIKey: BPICCKCSCIPRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4701774
• LogD (pH = 7.4): -0.85602546
• Log P: 1.9039215
• Molar Refractivity: 102.0529 cm^3
• Polarizability: 38.5246 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -2.58
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2