3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 838605
• Molecular Formular: C21H39N5O2
• Molecular Mass: 393.56666
• Monoisotopic Mass: 393.31037551
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCNCC1)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C1CCNCC1)C
• InChI: InChI=1S/C21H39N5O2/c1-23(2)19-6-13-24(16-19)11-3-12-26-17-21(28-20(26)27)7-14-25(15-8-21)18-4-9-22-10-5-18/h18-19,22H,3-17H2,1-2H3
• InChIKey: HMCKYSMBEHAURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-piperidin-4-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -9.493687
• LogD (pH = 7.4): -5.895584
• Log P: -0.49538633
• Molar Refractivity: 112.8812 cm^3
• Polarizability: 44.499268 Å^3
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -1.95
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 6