(2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-
Thuốc Gốc
Small Molecule
CTHH: C20H26N6O4S
PTK: 446.523
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H26N6O4S
Phân tử khối
446.523
Monoisotopic mass
446.17362404
InChI
InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1
InChI Key
InChIKey=VXDAVYUFYPFGDX-CFVMTHIKSA-N
IUPAC Name
(2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILES
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)C1=NC2=C(S1)C=CC=C2
Độ hòa tan
1.34e-01 g/l
logP
-1.1
logS
-3.5
pKa (strongest acidic)
12.37
pKa (Strongest Basic)
11.72
PSA
161.5 Å2
Refractivity
124.04 m3·mol-1
Polarizability
46.65 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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