7-(3,5-dimethoxybenzoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 856792
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)CC2(CN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCCC2(C1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O3/c1-28-20-11-19(12-21(13-20)29-2)22(27)26-9-4-6-23(17-26)7-10-25(16-23)15-18-5-3-8-24-14-18/h3,5,8,11-14H,4,6-7,9-10,15-17H2,1-2H3
• InChIKey: XNSQEZYGBRPNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,5-dimethoxybenzoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(3,5-dimethoxybenzoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,5-dimethoxybenzoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.828961
• LogD (pH = 7.4): 0.9294662
• Log P: 2.0104787
• Molar Refractivity: 113.0935 cm^3
• Polarizability: 43.530163 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -2.76
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5