1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)met
Thuốc Gốc
Small Molecule
CTHH: C23H24N2O2S2
PTK: 424.579
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H24N2O2S2
Phân tử khối
424.579
Monoisotopic mass
424.127919402
InChI
InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
InChI Key
InChIKey=VCUDZTCDUDDJGG-UHFFFAOYSA-N
IUPAC Name
1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
Traditional IUPAC Name
1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
SMILES
CSC1=C2C=CC=CC2=C(S1)C(=O)N1CCC2(COC3=C2C=C(CN)C=C3)CC1
Độ hòa tan
1.84e-03 g/l
logP
3.74
logS
-5.4
pKa (Strongest Basic)
9.47
PSA
55.56 Å2
Refractivity
119.9 m3·mol-1
Polarizability
47.52 Å3
Rotatable Bond Count
3
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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