(2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-O
Thuốc Gốc
Small Molecule
CTHH: C22H23N3O5S
PTK: 441.5
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.5
Monoisotopic mass
441.135841551
InChI
InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1
InChI Key
InChIKey=AYOAIABDFUJDKQ-SQJPUDIVSA-N
IUPAC Name
3-[(3S)-3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-2,3-dihydro-1H-indol-2-one
Traditional IUPAC Name
3-[(3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-1H-indol-2-one
SMILES
OC1CCN(CC1)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)\C2=C1/NC2=C(C=CC=C2)[C@]1(C)O
Độ hòa tan
1.76e-01 g/l
logP
-0.0056
logS
-3.4
pKa (strongest acidic)
10.55
pKa (Strongest Basic)
-1.9
PSA
118.97 Å2
Refractivity
119.83 m3·mol-1
Polarizability
45.18 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
6
H Bond Donor Count
4
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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