(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-
Thuốc Gốc
Small Molecule
CTHH: C19H26N2O5
PTK: 362.4201
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
362.4201
Monoisotopic mass
362.184171952
InChI
InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1
InChI Key
InChIKey=RRAAROKJUVKWAF-RDJZCZTQSA-N
IUPAC Name
(9S,12S)-7,10-dioxo-9-(propan-2-yl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
Traditional IUPAC Name
(9S,12S)-9-isopropyl-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
SMILES
[H][C@]1(CC2=CC=C(OCCCCC(=O)N[C@@]([H])(C(C)C)C(=O)N1)C=C2)C(O)=O
Độ hòa tan
2.30e-01 g/l
logP
1.76
logS
-3.2
pKa (strongest acidic)
3.79
pKa (Strongest Basic)
-0.14
PSA
104.73 Å2
Refractivity
94.81 m3·mol-1
Polarizability
37.19 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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