N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrah
Thuốc Gốc
Small Molecule
CTHH: C24H36N4O11
PTK: 556.5628
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H36N4O11
Phân tử khối
556.5628
Monoisotopic mass
556.238058014
InChI
InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20-,21+,22-,24-/m0/s1
InChI Key
InChIKey=MCMWCTMAKPQTPI-UOAPUEHGSA-N
IUPAC Name
N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
Traditional IUPAC Name
N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
SMILES
OC[C@@H]1O[C@H](OC2=CC(=CC(=C2)[N+]([O-])=O)C(=O)NC(CN2CCOCC2)CN2CCOCC2)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
7.43e+00 g/l
logP
-1.9
logS
-1.9
pKa (strongest acidic)
12.18
pKa (Strongest Basic)
6.51
PSA
199.24 Å2
Refractivity
135.34 m3·mol-1
Polarizability
55.73 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
13
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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