N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 699342
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(C(=O)NCc2cc3c(OCCC3)cc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccc3c(c1)CCCO3)CCNCC2
• InChI: InChI=1S/C20H29N3O2/c1-23-14-20(6-8-21-9-7-20)12-17(23)19(24)22-13-15-4-5-18-16(11-15)3-2-10-25-18/h4-5,11,17,21H,2-3,6-10,12-14H2,1H3,(H,22,24)
• InChIKey: MKZABFJMSSEXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.396514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6037827
• LogD (pH = 7.4): -2.357166
• Log P: 1.3569285
• Molar Refractivity: 99.1642 cm^3
• Polarizability: 38.780556 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.99
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3