3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 348002
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: n1c(c(sc1)CCN(CC1(CCNC1)O)C)C
• Canonical SMILES: CN(CC1(O)CNCC1)CCc1scnc1C
• InChI: InChI=1S/C12H21N3OS/c1-10-11(17-9-14-10)3-6-15(2)8-12(16)4-5-13-7-12/h9,13,16H,3-8H2,1-2H3
• InChIKey: XIJJFLBCXHGKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.31364
• LogD (pH = 7.4): -3.3729694
• Log P: -0.05662869
• Molar Refractivity: 70.523 cm^3
• Polarizability: 27.462442 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: 0.25
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5