9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 575391
• Molecular Formular: C19H30N4OS
• Molecular Mass: 362.5327
• Monoisotopic Mass: 362.2140326
• SMILES: c1(C(=O)N2CCC3(CCC2)CCNCC3)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H30N4OS/c24-18(16-14-21-17(25-16)15-22-10-1-2-11-22)23-12-3-4-19(7-13-23)5-8-20-9-6-19/h14,20H,1-13,15H2
• InChIKey: UWEWUUFCCMUUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0592198
• LogD (pH = 7.4): -1.5860242
• Log P: 1.2248878
• Molar Refractivity: 102.3299 cm^3
• Polarizability: 39.450172 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.86
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3