2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid
Thuốc Gốc
Small Molecule
CTHH: C20H18O8
PTK: 386.3521
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
386.3521
Monoisotopic mass
386.100167552
InChI
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChI Key
InChIKey=FFYBYVPVYLMLAR-KBPBESRZSA-N
IUPAC Name
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid
Traditional IUPAC Name
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid
SMILES
[H][C@@](CC1=CC=C2OCOC2=C1)(C(O)=O)[C@]([H])(CC1=CC=C2OCOC2=C1)C(O)=O
Độ hòa tan
1.17e-01 g/l
logP
3.09
logS
-3.5
pKa (strongest acidic)
3.24
pKa (Strongest Basic)
-4.4
PSA
111.52 Å2
Refractivity
93.61 m3·mol-1
Polarizability
38.21 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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