(2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylet
Thuốc Gốc
Small Molecule
CTHH: C40H44N2O6
PTK: 648.7872
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C40H44N2O6
Phân tử khối
648.7872
Monoisotopic mass
648.31993715
InChI
InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33+,34+,35+,36+,37+,38+/m0/s1
InChI Key
InChIKey=GQKBYZPVKVXMJL-UGHBPTLLSA-N
IUPAC Name
(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
Traditional IUPAC Name
(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
SMILES
O[C@@H]([C@H](O)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12
Độ hòa tan
6.21e-03 g/l
logP
4.69
logS
-5
pKa (strongest acidic)
12.66
pKa (Strongest Basic)
-0.75
PSA
139.12 Å2
Refractivity
183.75 m3·mol-1
Polarizability
71.67 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
6
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
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