3-[5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase ID: 621180
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: C12(N(CCCN(C1)Cc1scc(C#CCO)c1)C)CCN(CC2)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H29N3OS/c1-20-10-6-19(7-11-20)16-22(9-4-8-21(19)2)14-18-13-17(15-24-18)5-3-12-23/h13,15,23H,4,6-12,14,16H2,1-2H3
• InChIKey: PRROBEVSBPTDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• Synonyms: 3-{5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)methyl]-3-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4890265
• LogD (pH = 7.4): -3.0916233
• Log P: 1.3916724
• Molar Refractivity: 100.1946 cm^3
• Polarizability: 39.231785 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.61
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4