(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-
Thuốc Gốc
Small Molecule
CTHH: C18H26O4
PTK: 306.3966
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
306.3966
Monoisotopic mass
306.18310932
InChI
InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
InChI Key
InChIKey=WWSNTLOVYSRDEL-TVKPWXLESA-N
IUPAC Name
(4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one
Traditional IUPAC Name
(4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one
SMILES
[H][C@]1(O)CC(=O)O[C@@]([H])(CC[C@@]2([H])[C@@]([H])(C)C=CC3=CCC[C@]([H])(O)[C@]23[H])C1
Độ hòa tan
2.60e-01 g/l
logP
1.49
logS
-3.1
pKa (strongest acidic)
14.91
pKa (Strongest Basic)
-0.85
PSA
66.76 Å2
Refractivity
85.68 m3·mol-1
Polarizability
33.96 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading