2-chloro-N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]benzamide

• ChemBase ID: 674507
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: c1(C(=O)NCCNC2CC3(OCC2)CCOCC3)c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H25ClN2O3/c19-16-4-2-1-3-15(16)17(22)21-9-8-20-14-5-10-24-18(13-14)6-11-23-12-7-18/h1-4,14,20H,5-13H2,(H,21,22)
• InChIKey: AVLFJZOGSZORNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)benzamide
• Synonyms: 2-chloro-N-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.59458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0645125
• LogD (pH = 7.4): -1.132693
• Log P: 1.1333443
• Molar Refractivity: 94.4029 cm^3
• Polarizability: 36.778244 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -3.77
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5