(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic ac
Thuốc Gốc
Small Molecule
CTHH: C29H24N2O4
PTK: 464.5119
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H24N2O4
Phân tử khối
464.5119
Monoisotopic mass
464.173607266
InChI
InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
InChI Key
InChIKey=BFZXMIUWGSTUAL-ZSOKXDGFSA-N
IUPAC Name
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
Traditional IUPAC Name
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
SMILES
[H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O
Độ hòa tan
5.13e-04 g/l
logP
4.3
logS
-6
pKa (strongest acidic)
4.09
pKa (Strongest Basic)
3.46
PSA
88.52 Å2
Refractivity
129.82 m3·mol-1
Polarizability
50.58 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
6
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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