methyl 5-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 434399
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CC2(CC1)CNCCC2
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H23N3O4S/c1-17-12(14(19)22-2)4-5-13(17)23(20,21)18-9-7-15(11-18)6-3-8-16-10-15/h4-5,16H,3,6-11H2,1-2H3
• InChIKey: ZAEAERNSERMXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-1-methylpyrrole-2-carboxylate
• Synonyms: methyl 5-(2,7-diazaspiro[4.5]dec-2-ylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7166162
• LogD (pH = 7.4): -2.1008065
• Log P: 0.50769234
• Molar Refractivity: 86.3078 cm^3
• Polarizability: 34.376537 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.06
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3