(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dode
Thuốc Gốc
Small Molecule
CTHH: C24H27N3O5S
PTK: 469.553
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
469.553
Monoisotopic mass
469.167141679
InChI
InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
InChI Key
InChIKey=LSJKARAMQNGZDF-YOEKFXIASA-N
IUPAC Name
(1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate
Traditional IUPAC Name
(1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate
SMILES
[H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1
Độ hòa tan
2.87e-02 g/l
logP
2.4
logS
-4.2
pKa (strongest acidic)
10.85
pKa (Strongest Basic)
4.81
PSA
119.66 Å2
Refractivity
121.2 m3·mol-1
Polarizability
49.05 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
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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