(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE
Thuốc Gốc
Small Molecule
CTHH: C17H25N3O3S
PTK: 351.464
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
351.464
Monoisotopic mass
351.161662371
InChI
InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
InChI Key
InChIKey=DBPWWBMTZYJGGV-KKUMJFAQSA-N
IUPAC Name
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide
Traditional IUPAC Name
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide
SMILES
[H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1
Độ hòa tan
3.75e-02 g/l
logP
2.46
logS
-4
pKa (strongest acidic)
9.43
pKa (Strongest Basic)
-2.7
PSA
82.62 Å2
Refractivity
97.68 m3·mol-1
Polarizability
38 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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