2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic ac
Thuốc Gốc
Small Molecule
CTHH: C23H17NO6
PTK: 403.3842
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H17NO6
Phân tử khối
403.3842
Monoisotopic mass
403.105587281
InChI
InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1
InChI Key
InChIKey=GPOKTQCDBPECSS-MRXNPFEDSA-N
IUPAC Name
2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Traditional IUPAC Name
2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILES
[H][C@](CC(O)=O)(CC1=CC=CC2=CC=CC=C12)N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O
Độ hòa tan
6.46e-03 g/l
logP
3.35
logS
-4.8
pKa (strongest acidic)
3.33
pKa (Strongest Basic)
-6.5
PSA
111.98 Å2
Refractivity
107.74 m3·mol-1
Polarizability
40.76 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
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
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