Tìm theo
N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
Thuốc Gốc
Small Molecule
CTHH: C20H33N5O5S2
PTK: 487.637
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H33N5O5S2
Phân tử khối
487.637
Monoisotopic mass
487.192310571
InChI
InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1
InChI Key
InChIKey=AIIJKVORRBMJHS-RRQGHBQHSA-N
IUPAC Name
(2R,3S)-N-[(1S)-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}-3-(methylsulfanyl)propyl]-3-hydroxy-2-(propane-1-sulfonamido)butanamide
Traditional IUPAC Name
(2R,3S)-N-[(1S)-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}-3-(methylsulfanyl)propyl]-3-hydroxy-2-(propane-1-sulfonamido)butanamide
SMILES
CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
5.89e-02 g/l
logP
-0.98
logS
-3.9
pKa (strongest acidic)
8.59
pKa (Strongest Basic)
11.37
PSA
174.47 Å2
Refractivity
136.29 m3·mol-1
Polarizability
51.28 Å3
Rotatable Bond Count
13
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
http://www.drugbank.ca/drugs/DB04767
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5289214
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505133
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