2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1la
Thuốc Gốc
Small Molecule
CTHH: C35H40N2O9S
PTK: 664.765
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H40N2O9S
Phân tử khối
664.765
Monoisotopic mass
664.245451578
InChI
InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32+,33+,34+,35-/m0/s1
InChI Key
InChIKey=XLJNZONSWKENRP-DEVDXAACSA-N
IUPAC Name
(3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepane-1,1-dione
Traditional IUPAC Name
(3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepane-1,1-dione
SMILES
CO[C@H](O)C1=CC=C(CN2[C@H](COC3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H](COC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)S2(=O)=O)C=C1
Độ hòa tan
8.73e-02 g/l
logP
3.07
logS
-3.9
pKa (strongest acidic)
11.66
pKa (Strongest Basic)
-2.8
PSA
149.23 Å2
Refractivity
175.47 m3·mol-1
Polarizability
68.87 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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