3-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 580619
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C21H31N3O/c1-22(2)19-6-3-5-18(13-19)20(25)24-12-10-21(16-24)9-4-11-23(15-21)14-17-7-8-17/h3,5-6,13,17H,4,7-12,14-16H2,1-2H3
• InChIKey: BLYOATARNXFDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-N,N-dimethylaniline
• Synonyms: (3-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.700767
• LogD (pH = 7.4): 0.5364674
• Log P: 2.7076416
• Molar Refractivity: 104.082 cm^3
• Polarizability: 39.42635 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -4.2
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3