(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,
Thuốc Gốc
Small Molecule
CTHH: C23H22Cl2N2O3
PTK: 445.338
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
445.338
Monoisotopic mass
444.100747994
InChI
InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
InChI Key
InChIKey=JJTPPGUNMJMPLY-QFIPXVFZSA-N
IUPAC Name
(10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
Traditional IUPAC Name
(10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
SMILES
[H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1
Độ hòa tan
3.33e-03 g/l
logP
4.1
logS
-5.1
pKa (strongest acidic)
9.58
pKa (Strongest Basic)
-2
PSA
69.64 Å2
Refractivity
120.12 m3·mol-1
Polarizability
44.94 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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