PNU177836
Thuốc Gốc
Small Molecule
CTHH: C31H47N3O9
PTK: 605.7196
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H47N3O9
Phân tử khối
605.7196
Monoisotopic mass
605.331230117
InChI
InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27-,28+,30-/m1/s1
InChI Key
InChIKey=WVFJFYADATXBBE-ZKBMQHRLSA-N
IUPAC Name
5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-(tert-butoxy)(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
Traditional IUPAC Name
5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
SMILES
CCCCCN[C@H](O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)N[C@@H](O)[C@@H](CC1=CC=CC=C1)N[C@H](O)OC(C)(C)C
Độ hòa tan
1.01e-01 g/l
logP
0.8
logS
-3.8
pKa (strongest acidic)
2.74
pKa (Strongest Basic)
8.39
PSA
189.84 Å2
Refractivity
159.94 m3·mol-1
Polarizability
65.78 Å3
Rotatable Bond Count
21
H Bond Acceptor Count
12
H Bond Donor Count
8
Physiological Charge
-1
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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