methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 402020
• Molecular Formular: C14H25N3S
• Molecular Mass: 267.4334
• Monoisotopic Mass: 267.17691882
• SMILES: n1c(scc1)CN(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: CN(Cc1nccs1)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C14H25N3S/c1-12(2)8-17-6-4-13(10-17)9-16(3)11-14-15-5-7-18-14/h5,7,12-13H,4,6,8-11H2,1-3H3
• InChIKey: NQGAPOIIOPGDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-(1-isobutylpyrrolidin-3-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2209296
• LogD (pH = 7.4): -0.95500934
• Log P: 1.9753
• Molar Refractivity: 78.4496 cm^3
• Polarizability: 30.683306 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -2.65
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6