N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrrolidine-1-carbonyl)-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 488756
• Molecular Formular: C21H40N4O
• Molecular Mass: 364.5685
• Monoisotopic Mass: 364.32021192
• SMILES: C(=O)(N1CCC2(CC1)CCC(N(CCCN(C)C)C)CC2)N1CCCC1
• Canonical SMILES: CN(C1CCC2(CC1)CCN(CC2)C(=O)N1CCCC1)CCCN(C)C
• InChI: InChI=1S/C21H40N4O/c1-22(2)13-6-14-23(3)19-7-9-21(10-8-19)11-17-25(18-12-21)20(26)24-15-4-5-16-24/h19H,4-18H2,1-3H3
• InChIKey: JJZRVSCRTPFRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrrolidine-1-carbonyl)-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-N-methyl-3-(pyrrolidine-1-carbonyl)-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N,N,N'-trimethyl-N'-[3-(pyrrolidin-1-ylcarbonyl)-3-azaspiro[5.5]undec-9-yl]propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.150497
• LogD (pH = 7.4): -2.0141149
• Log P: 1.6447126
• Molar Refractivity: 109.7177 cm^3
• Polarizability: 42.621845 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.27
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5