(3R,4S)-4-(3-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 700294
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@@H]([C@H](C1)N)c1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2S/c1-3-5-17-20-16(11-24-17)18(22)21-9-14(15(19)10-21)12-6-4-7-13(8-12)23-2/h4,6-8,11,14-15H,3,5,9-10,19H2,1-2H3/t14-,15+/m1/s1
• InChIKey: RBZJIAYGGQXPEZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(3-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(3-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70524496
• LogD (pH = 7.4): 0.63068306
• Log P: 2.1907248
• Molar Refractivity: 94.9258 cm^3
• Polarizability: 36.676243 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.85
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5