(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone
Thuốc Gốc
Small Molecule
CTHH: C26H24N2O3
PTK: 412.4804
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
412.4804
Monoisotopic mass
412.178692644
InChI
InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
InChI Key
InChIKey=YKTUSHSSKIWDRY-UHFFFAOYSA-N
IUPAC Name
1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
Traditional IUPAC Name
1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
SMILES
NCC1=CC=C2OCC3(CCN(CC3)C(=O)C3=CC=C(O3)C#CC3=CC=CC=C3)C2=C1
Độ hòa tan
2.04e-02 g/l
logP
3.15
logS
-4.3
pKa (Strongest Basic)
9.47
PSA
68.7 Å2
Refractivity
114.75 m3·mol-1
Polarizability
45.89 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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