N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C23H32BN3O5
PTK: 441.328
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.328
Monoisotopic mass
441.243501615
InChI
InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
InChI Key
InChIKey=MQMHIOPMTAJOHV-RTWAWAEBSA-N
IUPAC Name
[(1R)-3-methyl-1-[(2R)-2-{[(morpholin-4-yl)carbonyl]amino}-3-(naphthalen-1-yl)propanamido]butyl]boronic acid
Traditional IUPAC Name
(1R)-3-methyl-1-[(2R)-2-[(morpholin-4-yl)carbonylamino]-3-(naphthalen-1-yl)propanamido]butylboronic acid
SMILES
[H][C@@](CC(C)C)(NC(=O)[C@@]([H])(CC1=C2C=CC=CC2=CC=C1)NC(=O)N1CCOCC1)B(O)O
Độ hòa tan
3.13e-02 g/l
logP
2.91
logS
-4.2
pKa (strongest acidic)
13.77
pKa (Strongest Basic)
-2
PSA
111.13 Å2
Refractivity
117.38 m3·mol-1
Polarizability
46.86 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
0
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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