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

• ChemBase ID: 443124
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C/C=C/C)CC2)Cc1ncccc1
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N3O2/c1-2-3-7-18(24)22-13-10-20(11-14-22)9-8-19(25)23(16-20)15-17-6-4-5-12-21-17/h2-6,12H,7-11,13-16H2,1H3/b3-2+
• InChIKey: IUWXLJZNYDGFIB-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0999447
• LogD (pH = 7.4): 1.1174037
• Log P: 1.1176312
• Molar Refractivity: 98.3004 cm^3
• Polarizability: 37.767654 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -1.61
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4