N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 477630
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: c12c(OCCCO1)ccc(c2)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: C1COc2c(OC1)ccc(c2)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H27NO4/c1-7-22-17-3-2-15(12-18(17)23-8-1)14-20-16-4-9-24-19(13-16)5-10-21-11-6-19/h2-3,12,16,20H,1,4-11,13-14H2
• InChIKey: XJCMWXDQTKXWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)1,9-dioxaspiro[5.5]undec-4-ylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2411563
• LogD (pH = 7.4): -1.2639669
• Log P: 0.95082784
• Molar Refractivity: 91.9694 cm^3
• Polarizability: 36.346508 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.25
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 3