(S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid
Thuốc Gốc
Small Molecule
CTHH: C31H37NO4
PTK: 487.6298
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H37NO4
Phân tử khối
487.6298
Monoisotopic mass
487.272258677
InChI
InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m1/s1
InChI Key
InChIKey=KWLUIYFCMHKLKY-MUUNZHRXSA-N
IUPAC Name
(4R)-5-[4-(benzyloxy)phenyl]-4-(7-phenylheptanamido)pentanoic acid
Traditional IUPAC Name
(4R)-5-[4-(benzyloxy)phenyl]-4-(7-phenylheptanamido)pentanoic acid
SMILES
OC(=O)CC[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(=O)CCCCCCC1=CC=CC=C1
Độ hòa tan
3.21e-05 g/l
logP
6.89
logS
-7.2
pKa (strongest acidic)
4.26
pKa (Strongest Basic)
0.22
PSA
75.63 Å2
Refractivity
142.74 m3·mol-1
Polarizability
56.49 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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