N-(2H-1,3-benzodioxol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 649058
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1C(C(=O)NCc2cc3c(OCO3)cc2)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23N3O3/c21-16(13-8-17(10-20-13)3-5-18-6-4-17)19-9-12-1-2-14-15(7-12)23-11-22-14/h1-2,7,13,18,20H,3-6,8-11H2,(H,19,21)
• InChIKey: AKOIPZLLOSWKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.1704164
• LogD (pH = 7.4): -4.8805103
• Log P: 0.27032807
• Molar Refractivity: 85.2626 cm^3
• Polarizability: 34.015583 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.34
• LOG S: -3.12
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3