9-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 470424
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1COCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C20H29N3O2/c24-19-3-5-20(16-23(19)14-17-2-1-8-21-12-17)6-9-22(10-7-20)13-18-4-11-25-15-18/h1-2,8,12,18H,3-7,9-11,13-16H2
• InChIKey: KQGQCUJJDCREDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(oxolan-3-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-pyridinylmethyl)-9-(tetrahydro-3-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9260638
• LogD (pH = 7.4): -1.8970569
• Log P: 0.6002884
• Molar Refractivity: 98.1996 cm^3
• Polarizability: 38.289658 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -0.98
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4