Tìm theo
DMP450
Thuốc Gốc
Small Molecule
CTHH: C33H38N4O3
PTK: 538.6798
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H38N4O3
Phân tử khối
538.6798
Monoisotopic mass
538.294391102
InChI
InChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1
InChI Key
InChIKey=XGWVVCFTECTRQS-YDPTYEFTSA-N
IUPAC Name
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
Traditional IUPAC Name
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
SMILES
NC1=CC(CN2C(O)N(CC3=CC(N)=CC=C3)[C@@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2CC2=CC=CC=C2)=CC=C1
Độ hòa tan
4.77e-02 g/l
logP
4.74
logS
-4
pKa (strongest acidic)
11.9
pKa (Strongest Basic)
6.72
PSA
119.21 Å2
Refractivity
161.2 m3·mol-1
Polarizability
58.61 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02102
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936303
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504938
ChemSpider
http://www.chemspider.com/Chemical-Structure.3026.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=151
... loading
... loading