N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H26FN3O2
PTK: 383.4591
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
383.4591
Monoisotopic mass
383.200905296
InChI
InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
InChI Key
InChIKey=ANQHSFFUNMTTRS-MOPGFXCFSA-N
IUPAC Name
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
Traditional IUPAC Name
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
SMILES
[H][C@](N)(CC(=O)N1CCC[C@@]1([H])CNC(=O)C1=CC=CC=C1)CC1=C(F)C=CC=C1
Độ hòa tan
2.41e-02 g/l
logP
2.29
logS
-4.2
pKa (strongest acidic)
14.99
pKa (Strongest Basic)
8.81
PSA
75.43 Å2
Refractivity
106.85 m3·mol-1
Polarizability
40.87 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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