1-methyl-3-(2-methylpropyl)-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 315025
• Molecular Formular: C22H34N4O2S
• Molecular Mass: 418.59596
• Monoisotopic Mass: 418.24024735
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1scc(c1)CN1CCCC1)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1scc(c1)CN1CCCC1)C)C
• InChI: InChI=1S/C22H34N4O2S/c1-17(2)13-26-20(27)22(23(3)21(26)28)6-10-25(11-7-22)15-19-12-18(16-29-19)14-24-8-4-5-9-24/h12,16-17H,4-11,13-15H2,1-3H3
• InChIKey: GPZOJOZXQFJCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-methyl-3-(2-methylpropyl)-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isobutyl-1-methyl-8-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3059912
• LogD (pH = 7.4): 0.0651202
• Log P: 2.4809368
• Molar Refractivity: 117.6608 cm^3
• Polarizability: 45.41438 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -2.56
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 5