Acetorphine
Thuốc Gốc
Small Molecule
CAS: 25333-77-1
CTHH: C27H35NO5
PTK: 453.5705
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
453.5705
Monoisotopic mass
453.251523235
InChI
InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1
InChI Key
InChIKey=LFYBMMHFJIAKFE-XRACTLHESA-N
IUPAC Name
(14S,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-yl acetate
Traditional IUPAC Name
acetorphine
SMILES
[H][C@]12OC3=C(OC(C)=O)C=CC4=C3C11CCN(C)C(C4)C11C[C@]([H])([C@](C)(O)CCC)C2(OC)C=C1
Độ hòa tan
1.97e-02 g/l
logP
2.66
logS
-4.4
pKa (strongest acidic)
14.68
pKa (Strongest Basic)
8.97
PSA
68.23 Å2
Refractivity
125.67 m3·mol-1
Polarizability
50.19 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
6
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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