(6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]IS
Thuốc Gốc
Small Molecule
CTHH: C20H20N2O3
PTK: 336.3844
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
336.3844
Monoisotopic mass
336.147392516
InChI
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChI Key
InChIKey=RLOAZVAJNNPPDI-DQYPLSBCSA-N
IUPAC Name
(2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one
Traditional IUPAC Name
(2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one
SMILES
[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(O)=C(C(C)=O)C1=O)C2(C)C)=CC=C3
Độ hòa tan
1.69e-01 g/l
logP
3.08
logS
-3.3
pKa (strongest acidic)
3.56
pKa (Strongest Basic)
2
PSA
73.4 Å2
Refractivity
104 m3·mol-1
Polarizability
36.18 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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