N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Beta-Benzamide
Thuốc Gốc
Small Molecule
CTHH: C23H37N5O9
PTK: 527.568
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H37N5O9
Phân tử khối
527.568
Monoisotopic mass
527.259127807
InChI
InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19-,20+,21-,23-/m1/s1
InChI Key
InChIKey=UEIGEWJJVQHIAX-ZFVIQDPVSA-N
IUPAC Name
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
Traditional IUPAC Name
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
SMILES
NCCCN1CCN(CCCNC(=O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=C2)[N+]([O-])=O)CC1
Độ hòa tan
3.81e+00 g/l
logP
-2.4
logS
-2.1
pKa (strongest acidic)
12.18
pKa (Strongest Basic)
10.17
PSA
206.8 Å2
Refractivity
133.23 m3·mol-1
Polarizability
55.69 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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