N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 329590
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CC2(C1)CCNCC2)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C20H29N3O4/c1-23-13-20(3-5-21-6-4-20)11-15(23)19(24)22-12-14-9-17-18(10-16(14)25-2)27-8-7-26-17/h9-10,15,21H,3-8,11-13H2,1-2H3,(H,22,24)
• InChIKey: RYMCFKYRPZDKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.959181
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.44133
• LogD (pH = 7.4): -3.192142
• Log P: 0.3856038
• Molar Refractivity: 102.211 cm^3
• Polarizability: 40.22393 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -2.26
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4