2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid
Thuốc Gốc
Small Molecule
CTHH: C19H18O6
PTK: 342.3426
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
342.3426
Monoisotopic mass
342.110338308
InChI
InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChI Key
InChIKey=ASEJDWRSZYAIOT-GJZGRUSLSA-N
IUPAC Name
(2S,3S)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid
Traditional IUPAC Name
(2S,3S)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid
SMILES
[H][C@@](CC1=CC=CC=C1)(C(O)=O)[C@]([H])(CC1=CC2=C(OCO2)C=C1)C(O)=O
Độ hòa tan
1.56e-01 g/l
logP
3.47
logS
-3.3
pKa (strongest acidic)
3.62
pKa (Strongest Basic)
-4.7
PSA
93.06 Å2
Refractivity
87.84 m3·mol-1
Polarizability
34.75 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
3
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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