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

• ChemBase ID: 689268
• Molecular Formular: C22H36N6O2
• Molecular Mass: 416.56024
• Monoisotopic Mass: 416.28997442
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(nccc1)N)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)Cc1cccnc1N)C
• InChI: InChI=1S/C22H36N6O2/c1-25(2)19-6-12-26(16-19)10-4-11-28-17-22(30-21(28)29)7-13-27(14-8-22)15-18-5-3-9-24-20(18)23/h3,5,9,19H,4,6-8,10-17H2,1-2H3,(H2,23,24)
• InChIKey: VCIVRBLCYYQWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.846187
• LogD (pH = 7.4): -2.6553507
• Log P: 0.13318776
• Molar Refractivity: 120.1944 cm^3
• Polarizability: 46.169464 Å^3
• Polar Surface Area: 78.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -1.8
• Polar Surface Area: 78.17 Å^2
• Rotatable Bonds: 7