BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
Thuốc Gốc
Small Molecule
CTHH: C25H35N3O6
PTK: 473.5619
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
473.5619
Monoisotopic mass
473.252585867
InChI
InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
InChI Key
InChIKey=OMQNYWZURFTFHE-MQBSTWLZSA-N
IUPAC Name
benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate
Traditional IUPAC Name
benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate
SMILES
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCCC)C(=O)N1CCC[C@@]1([H])C(=O)OCC1=CC=CC=C1
Độ hòa tan
1.00e-01 g/l
logP
2.03
logS
-3.7
pKa (strongest acidic)
12.15
pKa (Strongest Basic)
-3.3
PSA
117.34 Å2
Refractivity
123.96 m3·mol-1
Polarizability
51.15 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
5
H Bond Donor Count
2
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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