Tìm theo
6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C22H26N2O4
PTK: 382.4528
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H26N2O4
Phân tử khối
382.4528
Monoisotopic mass
382.18925733
InChI
InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
InChI Key
InChIKey=ZSRRBAKATXAISL-LMNJBCLMSA-N
IUPAC Name
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
Traditional IUPAC Name
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
SMILES
[H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=CC(=C2)C1=CC=C(O)C=C1
Độ hòa tan
3.32e-02 g/l
logP
1.04
logS
-4.1
pKa (strongest acidic)
4.52
pKa (Strongest Basic)
12.88
PSA
127.63 Å2
Refractivity
117.52 m3·mol-1
Polarizability
42.4 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
5
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
http://www.drugbank.ca/drugs/DB06865
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448123
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443336
ChemSpider
http://www.chemspider.com/Chemical-Structure.395027.html
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