LFA703
Thuốc Gốc
Small Molecule
CTHH: C37H49NO6
PTK: 603.7881
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
603.7881
Monoisotopic mass
603.355988305
InChI
InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34+,36-/m1/s1
InChI Key
InChIKey=WPVRNXUYVXQXPY-UVJQNAMXSA-N
IUPAC Name
(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate
Traditional IUPAC Name
(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate
SMILES
CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)N3CC3=CC=C4C(C=CC(OC)=C4CO)=C3)[C@H]12
Độ hòa tan
1.52e-03 g/l
logP
5.19
logS
-5.6
pKa (strongest acidic)
14.62
pKa (Strongest Basic)
-1.5
PSA
96.3 Å2
Refractivity
174.37 m3·mol-1
Polarizability
69.88 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
5
H Bond Donor Count
2
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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