(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C17H27NO4
PTK: 309.4006
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H27NO4
Phân tử khối
309.4006
Monoisotopic mass
309.194008357
InChI
InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1
InChI Key
InChIKey=WRBRCIHZCYLBFW-KYEXWDHISA-N
IUPAC Name
(1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
Traditional IUPAC Name
(3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid
SMILES
[H][C@](CC)(C=O)[C@@]1([H])NC(C(O)=O)=C2[C@@]1([H])CCC[C@@]2([H])OCCCC
Độ hòa tan
2.06e-01 g/l
logP
2.1
logS
-3.2
pKa (strongest acidic)
4.47
pKa (Strongest Basic)
1.8
PSA
75.63 Å2
Refractivity
84.63 m3·mol-1
Polarizability
34.61 Å3
Rotatable Bond Count
8
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
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading