9-[(3E)-pent-3-enoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 864494
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C/C=C/C)CC2)CCc1ncccc1
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H29N3O2/c1-2-3-7-19(25)23-15-11-21(12-16-23)10-8-20(26)24(17-21)14-9-18-6-4-5-13-22-18/h2-6,13H,7-12,14-17H2,1H3/b3-2+
• InChIKey: HKOVWILCFDRAOQ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3E)-pent-3-enoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3E)-pent-3-enoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3E)-pent-3-enoyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3106709
• LogD (pH = 7.4): 1.3540596
• Log P: 1.354644
• Molar Refractivity: 102.9998 cm^3
• Polarizability: 39.610497 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -2.18
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5