(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC AC
Thuốc Gốc
Small Molecule
CTHH: C14H19NO4
PTK: 265.305
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H19NO4
Phân tử khối
265.305
Monoisotopic mass
265.131408101
InChI
InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1
InChI Key
InChIKey=ZYKSDPVHVMSKIL-IIHMJNQGSA-N
IUPAC Name
(1R,4S,7aS)-4-methoxy-1-[(2E)-1-oxobut-2-en-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
Traditional IUPAC Name
(3R,3aS,7S)-7-methoxy-3-[(2E)-1-oxobut-2-en-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid
SMILES
[H][C@]1(NC(C(O)=O)=C2[C@]1([H])CCC[C@]2([H])OC)C(=C/C)\C=O
Độ hòa tan
1.34e+00 g/l
logP
0.62
logS
-2.3
pKa (strongest acidic)
4.27
pKa (Strongest Basic)
0.9
PSA
75.63 Å2
Refractivity
71.63 m3·mol-1
Polarizability
27.69 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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