1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One
Thuốc Gốc
Small Molecule
CTHH: C18H26N2O5
PTK: 350.4094
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
350.4094
Monoisotopic mass
350.184171952
InChI
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
InChI Key
InChIKey=BNIJJJRESBVRNB-UHFFFAOYSA-N
IUPAC Name
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid
Traditional IUPAC Name
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
SMILES
CCC(CC)NC1=CC(=CC=C1N1C(=O)CCC1(CO)CO)C(O)=O
Độ hòa tan
1.47e+00 g/l
logP
0.52
logS
-2.4
pKa (strongest acidic)
4.94
pKa (Strongest Basic)
3.75
PSA
110.1 Å2
Refractivity
94.74 m3·mol-1
Polarizability
36.89 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-1
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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