5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1
Thuốc Gốc
Small Molecule
CTHH: C23H36O2
PTK: 344.5307
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H36O2
Phân tử khối
344.5307
Monoisotopic mass
344.271530396
InChI
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9-/t15-,19+,20-,21+,22+,23+/m0/s1
InChI Key
InChIKey=QSLUXQQUPXBIHH-KXNJMPKXSA-N
IUPAC Name
(1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol
Traditional IUPAC Name
(1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol
SMILES
CC[C@@](C)([H])[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C/C=C1C[C@](O)([H])C(=C)[C@@](O)([H])C1
Độ hòa tan
9.70e-03 g/l
logP
4.43
logS
-4.5
pKa (strongest acidic)
14.19
pKa (Strongest Basic)
-3
PSA
40.46 Å2
Refractivity
106.23 m3·mol-1
Polarizability
42.36 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
2
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
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