Dihydroetorphine
Thuốc Gốc
Small Molecule
CAS: 14357-76-7
CTHH: C25H35NO4
PTK: 413.5497
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
413.5497
Monoisotopic mass
413.256608613
InChI
InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
InChI Key
InChIKey=BRTSNYPDACNMIP-FAWZKKEFSA-N
IUPAC Name
(1S,2R,6S,14R,15R,16R)-16-[(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-trien-11-ol
Traditional IUPAC Name
dihydroetorphine
SMILES
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC
Độ hòa tan
1.14e-01 g/l
logP
2.66
logS
-3.6
pKa (strongest acidic)
7.5
pKa (Strongest Basic)
11.87
PSA
62.16 Å2
Refractivity
115.55 m3·mol-1
Polarizability
46.49 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
6
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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