(2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]
Thuốc Gốc
Small Molecule
CTHH: C18H15ClN4O3S
PTK: 402.855
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H15ClN4O3S
Phân tử khối
402.855
Monoisotopic mass
402.055338763
InChI
InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1
InChI Key
InChIKey=ACSGSLPOHKRZCY-GXTWGEPZSA-N
IUPAC Name
(2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide
Traditional IUPAC Name
(2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide
SMILES
[H][C@@]1(Cl)SC2=NC(=CC2=C1)C(=O)N[C@@]1([H])CC2=C(C=CC=C2)N(CC(N)=O)C1=O
Độ hòa tan
1.28e-01 g/l
logP
0.68
logS
-3.5
pKa (strongest acidic)
11.4
pKa (Strongest Basic)
1.45
PSA
104.86 Å2
Refractivity
104 m3·mol-1
Polarizability
40.5 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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