Tìm theo
RB106
Thuốc Gốc
Small Molecule
CTHH: C22H24N2O4S
PTK: 412.502
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H24N2O4S
Phân tử khối
412.502
Monoisotopic mass
412.145677956
InChI
InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
InChI Key
InChIKey=ZWDQTNWLXALTOV-QYZOEREBSA-N
IUPAC Name
(2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid
Traditional IUPAC Name
(2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid
SMILES
[H][C@](S)(CC1=CC=CC=C1)C(=O)NCC(=O)N1[C@@]([H])(CC[C@]1([H])C1=CC=CC=C1)C(O)=O
Độ hòa tan
1.05e-02 g/l
logP
2.64
logS
-4.6
pKa (strongest acidic)
3.83
pKa (Strongest Basic)
-4
PSA
86.71 Å2
Refractivity
111.66 m3·mol-1
Polarizability
43.13 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
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/DB02669
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448087
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507102
ChemSpider
http://www.chemspider.com/Chemical-Structure.395001.html
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