1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene
Thuốc Gốc
Small Molecule
CTHH: C27H41N5O14
PTK: 659.6395
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H41N5O14
Phân tử khối
659.6395
Monoisotopic mass
659.265001045
InChI
InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22-,23-,26-,27-/m0/s1
InChI Key
InChIKey=GKRIMQPDERYOML-WUSUXDPJSA-N
IUPAC Name
5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide
Traditional IUPAC Name
5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide
SMILES
OC[C@@H]1O[C@H](OCCCNC(=O)C2=CC(=CC(CN=[N+]=[N-])=C2)C(=O)NCCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
8.15e+00 g/l
logP
-4.6
logS
-1.9
pKa (strongest acidic)
11.91
pKa (Strongest Basic)
-3.6
PSA
286.39 Å2
Refractivity
154.26 m3·mol-1
Polarizability
67.69 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
16
H Bond Donor Count
10
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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