Tìm theo
4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbam
Thuốc Gốc
Small Molecule
CTHH: C22H32N6O5S
PTK: 492.592
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H32N6O5S
Phân tử khối
492.592
Monoisotopic mass
492.215488854
InChI
InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1
InChI Key
InChIKey=DHTSUHWLPAEEQB-OALUTQOASA-N
IUPAC Name
(6S,8aS)-N-({1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl}methyl)-4-oxo-2-(phenylmethane)sulfonyl-octahydropyrrolo[1,2-a]piperazine-6-carboxamide
Traditional IUPAC Name
(6S,8aS)-N-({1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl}methyl)-4-oxo-2-phenylmethanesulfonyl-hexahydropyrrolo[1,2-a]piperazine-6-carboxamide
SMILES
O\N=C(/N)N1CCC(CC1)CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)CC1=CC=CC=C1
Độ hòa tan
1.06e+00 g/l
logP
-1.1
logS
-2.7
pKa (strongest acidic)
13.15
pKa (Strongest Basic)
7.29
PSA
148.64 Å2
Refractivity
125.65 m3·mol-1
Polarizability
50.4 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02723
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5326608
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504445
ChemSpider
http://www.chemspider.com/Chemical-Structure.20120241.html
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