4-(1H-indol-5-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 863609
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C12(OCCN(C1)Cc1cc3c([nH]cc3)cc1)CNCCOC2
• Canonical SMILES: C1CNCC2(CO1)OCCN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H23N3O2/c1-2-16-15(3-4-19-16)9-14(1)10-20-6-8-22-17(12-20)11-18-5-7-21-13-17/h1-4,9,18-19H,5-8,10-13H2
• InChIKey: UNAVLGLVRFMVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-5-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(1H-indol-5-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-(1H-indol-5-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6208878
• LogD (pH = 7.4): -0.5672594
• Log P: 1.195536
• Molar Refractivity: 86.1204 cm^3
• Polarizability: 35.096054 Å^3
• Polar Surface Area: 49.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -1.82
• Polar Surface Area: 49.52 Å^2
• Rotatable Bonds: 2