(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-h
Thuốc Gốc
Small Molecule
CTHH: C22H21N5O5S
PTK: 467.498
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H21N5O5S
Phân tử khối
467.498
Monoisotopic mass
467.126339497
InChI
InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1
InChI Key
InChIKey=ITADELAVAWJACR-NSHDSACASA-N
IUPAC Name
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide
Traditional IUPAC Name
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide
SMILES
[H][C@@]1(CC(N)=O)CCCC2=C1C1=C(S2)N=C(NC1=O)C(=O)NCC1=CC=C2OCC(=O)NC2=C1
Độ hòa tan
2.02e-02 g/l
logP
0.79
logS
-4.4
pKa (strongest acidic)
7.43
pKa (Strongest Basic)
0.67
PSA
151.98 Å2
Refractivity
121.61 m3·mol-1
Polarizability
47.15 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading