Tìm theo
1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC A
Thuốc Gốc
Small Molecule
CTHH: C23H27BN4O4
PTK: 434.296
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H27BN4O4
Phân tử khối
434.296
Monoisotopic mass
434.212535838
InChI
InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1
InChI Key
InChIKey=UFOIPTZMXQILSG-HKBOAZHASA-N
IUPAC Name
[(1R)-1-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-2-(3-cyanophenyl)ethyl]boronic acid
Traditional IUPAC Name
(1R)-1-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-2-(3-cyanophenyl)ethylboronic acid
SMILES
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CC1=CC(=CC=C1)C#N)B(O)O
Độ hòa tan
3.91e-02 g/l
logP
2.19
logS
-4
pKa (strongest acidic)
12.55
pKa (Strongest Basic)
7.7
PSA
139.68 Å2
Refractivity
115.6 m3·mol-1
Polarizability
45.92 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
4
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/DB08420
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5289192
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444891
ChemSpider
http://www.chemspider.com/Chemical-Structure.4451206.html
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