1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 500806
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-24-14-4-2-12(3-5-14)15-10-21(11-16(15)19)17(23)6-7-22-9-13(18)8-20-22/h2-5,8-9,15-16H,6-7,10-11,19H2,1H3/t15-,16+/m1/s1
• InChIKey: MNBGKERPJQZXOX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9410107
• LogD (pH = 7.4): -0.6371099
• Log P: 0.96723044
• Molar Refractivity: 103.6568 cm^3
• Polarizability: 36.062866 Å^3
• Polar Surface Area: 73.38 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: 1.87
• LOG S: -3.34
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5