2-(pyridin-2-ylmethyl)-8-[3-(pyridin-3-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 456051
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(CCCc1cnccc1)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)CCCc1cccnc1
• InChI: InChI=1S/C23H30N4O/c28-22-9-11-23(19-27(22)17-21-8-1-2-13-25-21)10-5-15-26(18-23)14-4-7-20-6-3-12-24-16-20/h1-3,6,8,12-13,16H,4-5,7,9-11,14-15,17-19H2
• InChIKey: INGFLHVAGPLHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylmethyl)-8-[3-(pyridin-3-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-2-ylmethyl)-8-[3-(pyridin-3-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-2-ylmethyl)-8-(3-pyridin-3-ylpropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3996989
• LogD (pH = 7.4): 0.2460318
• Log P: 2.0589235
• Molar Refractivity: 110.7414 cm^3
• Polarizability: 43.270298 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -2.21
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6