(3S,4R)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 586439
• Molecular Formular: C20H29N3OS
• Molecular Mass: 359.52876
• Monoisotopic Mass: 359.20313356
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C20H29N3OS/c1-14(2)17-12-23(13-18(17)22(3)4)11-15-10-21-20(25-15)16-8-6-7-9-19(16)24-5/h6-10,14,17-18H,11-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: PJLDHIFZRTUUED-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0436444
• LogD (pH = 7.4): 1.3092442
• Log P: 3.7507315
• Molar Refractivity: 115.3097 cm^3
• Polarizability: 41.65432 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -3.87
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6