N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalami
Thuốc Gốc
Small Molecule
CTHH: C18H23BrN4O7
PTK: 487.302
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H23BrN4O7
Phân tử khối
487.302
Monoisotopic mass
486.075011757
InChI
InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m1/s1
InChI Key
InChIKey=IYAWTDCWUJJPHZ-CYBMUJFWSA-N
IUPAC Name
[(4-{2-[(2R)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid
Traditional IUPAC Name
[(4-{2-[(2R)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid
SMILES
OC[C@@H](NC(=O)CCNC(=O)CBr)C(=O)NCCC1=CC=C(NC(=O)C(O)=O)C=C1
Độ hòa tan
5.45e-02 g/l
logP
-1.3
logS
-4
pKa (strongest acidic)
2.79
pKa (Strongest Basic)
-2
PSA
173.93 Å2
Refractivity
109.47 m3·mol-1
Polarizability
44.59 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
7
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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