7-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 484739
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H33N3O3/c1-17-13-18(2)25-21(17)23(28)27-12-10-24(16-27)9-6-11-26(15-24)14-19-7-5-8-20(29-3)22(19)30-4/h5,7-8,13,25H,6,9-12,14-16H2,1-4H3
• InChIKey: FIUMEAGAWGOHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34890133
• LogD (pH = 7.4): 2.122298
• Log P: 2.941019
• Molar Refractivity: 120.0776 cm^3
• Polarizability: 45.67083 Å^3
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.99
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 3