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

• ChemBase ID: 373253
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccncc1)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C22H33N5O3/c1-24(2)19-6-13-25(16-19)11-3-12-27-17-22(30-21(27)29)7-14-26(15-8-22)20(28)18-4-9-23-10-5-18/h4-5,9-10,19H,3,6-8,11-17H2,1-2H3
• InChIKey: OADFNSAINVXFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8830774
• LogD (pH = 7.4): -2.4747758
• Log P: -0.27574816
• Molar Refractivity: 115.5096 cm^3
• Polarizability: 44.5129 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.3
• LOG S: -3.28
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6