2-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase ID: 338947
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(n2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H29N5O/c1-17(2,19)15-12-23(21-20-15)13-5-9-22(10-6-13)16(24)14-11-18(14)7-3-4-8-18/h12-14H,3-11,19H2,1-2H3
• InChIKey: JCBQUDTUJRLTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC Traditional name: 2-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-amine
• Synonyms: (1-methyl-1-{1-[1-(spiro[2.4]hept-1-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5437791
• LogD (pH = 7.4): -0.064022996
• Log P: 1.2749748
• Molar Refractivity: 104.0218 cm^3
• Polarizability: 36.273746 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.56
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3