N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 841363
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)nc2c(s1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-13(24)21-18-12-23(20-22-17-5-3-4-6-19(17)26-20)11-16(18)14-7-9-15(25-2)10-8-14/h3-10,16,18H,11-12H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: FQAPSHQVIFRLTQ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.330832
• LogD (pH = 7.4): 3.3312807
• Log P: 3.3312867
• Molar Refractivity: 101.9654 cm^3
• Polarizability: 40.386433 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.4
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4