Nitrocefin Acyl-Serine
Thuốc Gốc
Small Molecule
CTHH: C24H21N5O11S2
PTK: 619.58
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
619.58
Monoisotopic mass
619.067897919
InChI
InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20+,21+/m1/s1
InChI Key
InChIKey=GPHOELDACAWWAE-OFKRYJGVSA-L
IUPAC Name
(2S)-2-[(1R)-2-[(2R)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate
Traditional IUPAC Name
nitrocefin acyl-serine
SMILES
N[C@H](COC(=O)[C@@H](NC(=O)CC1=CC=CS1)[C@H]1NC(C([O-])=O)=C(CS1)\C=C\C1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O
Độ hòa tan
2.76e-03 g/l
logP
-0.76
logS
-5.4
pKa (strongest acidic)
1.72
pKa (Strongest Basic)
8.6
PSA
265.35 Å2
Refractivity
171.23 m3·mol-1
Polarizability
57.23 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
12
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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