4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid
Thuốc Gốc
Small Molecule
CTHH: C17H17F2N2O7P
PTK: 430.2966
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
430.2966
Monoisotopic mass
430.07414383
InChI
InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1
InChI Key
InChIKey=OWWCIKSGGKYNHT-ZDUSSCGKSA-N
IUPAC Name
(4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid
Traditional IUPAC Name
(4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid
SMILES
[H][C@@](CCC(O)=O)(NC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O)C(N)=O
Độ hòa tan
2.31e-02 g/l
logP
0.053
logS
-4.3
pKa (strongest acidic)
0.5
pKa (Strongest Basic)
-1
PSA
167.02 Å2
Refractivity
96.4 m3·mol-1
Polarizability
37.73 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-2
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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