ethyl 4-(6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 399872
• Molecular Formular: C26H40N4O3S
• Molecular Mass: 488.6858
• Monoisotopic Mass: 488.28211216
• SMILES: C1(C2(C1)CCN(Cc1scc(c1)CN1CCCCC1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C26H40N4O3S/c1-2-33-25(32)30-14-12-29(13-15-30)24(31)23-17-26(23)6-10-28(11-7-26)19-22-16-21(20-34-22)18-27-8-4-3-5-9-27/h16,20,23H,2-15,17-19H2,1H3
• InChIKey: UORHFUGSJPWOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-[(6-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-6-azaspiro[2.5]oct-1-yl)carbonyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0815306
• LogD (pH = 7.4): 0.30045667
• Log P: 2.5062604
• Molar Refractivity: 136.0878 cm^3
• Polarizability: 52.751072 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -3.19
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5