(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate
Thuốc Gốc
Small Molecule
CTHH: C21H28N2O4S
PTK: 404.523
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
404.523
Monoisotopic mass
404.176978084
InChI
InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
InChI Key
InChIKey=NTSPHKOMJMBWOU-NNKXXINSSA-N
IUPAC Name
(1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate
Traditional IUPAC Name
(1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate
SMILES
[H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C
Độ hòa tan
6.59e-03 g/l
logP
3.24
logS
-4.8
pKa (strongest acidic)
10.5
pKa (Strongest Basic)
-4.9
PSA
102.41 Å2
Refractivity
106.17 m3·mol-1
Polarizability
44.39 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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