N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 551494
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(nc2c(n1CC)cccc2)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: CCn1c(CCNC2CCOC3(C2)CCOCC3)nc2c1cccc2
• InChI: InChI=1S/C20H29N3O2/c1-2-23-18-6-4-3-5-17(18)22-19(23)7-11-21-16-8-12-25-20(15-16)9-13-24-14-10-20/h3-6,16,21H,2,7-15H2,1H3
• InChIKey: RTAZLUMOAAZBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9321148
• LogD (pH = 7.4): -0.89607954
• Log P: 1.554657
• Molar Refractivity: 98.7288 cm^3
• Polarizability: 39.888103 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.22
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5