5-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 683222
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)c1cccc(c1)OC
• InChI: InChI=1S/C18H24N4O2S/c1-4-20-18-21-11(2)16(25-18)17(23)22-9-14(15(19)10-22)12-6-5-7-13(8-12)24-3/h5-8,14-15H,4,9-10,19H2,1-3H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: YBMGUXMQSCQTOP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5818021
• LogD (pH = 7.4): -0.245706
• Log P: 1.314351
• Molar Refractivity: 100.4205 cm^3
• Polarizability: 37.820568 Å^3
• Polar Surface Area: 80.48 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: 0.72
• LOG S: -2.44
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5