(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C24H30N2O5S
PTK: 458.57
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
458.57
Monoisotopic mass
458.18754277
InChI
InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1
InChI Key
InChIKey=SWYJAQWTBADJTB-RHGYRFJNSA-N
IUPAC Name
(2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
Traditional IUPAC Name
(2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
SMILES
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(C)(C)C)[C@@]1([H])C1=NC=CS1)C(O)=O)C(O)=O
Độ hòa tan
3.45e-03 g/l
logP
4.48
logS
-5.1
pKa (strongest acidic)
3.61
pKa (Strongest Basic)
2.07
PSA
107.8 Å2
Refractivity
120.33 m3·mol-1
Polarizability
48.68 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-2
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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