N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide
Thuốc Gốc
Small Molecule
CTHH: C19H33N3O4S
PTK: 399.548
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
399.548
Monoisotopic mass
399.219177249
InChI
InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
InChI Key
InChIKey=BSBJWRKWANAVRQ-POTLKAILSA-N
IUPAC Name
N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(2E)-4-(piperidin-1-yl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
Traditional IUPAC Name
N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(2E)-4-(piperidin-1-yl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide
SMILES
O=C[C@@]([H])(C(C)C)[C@]1([H])N(CC[C@@]1([H])NS(=O)(=O)C)C(=O)\C=C\CN1CCCCC1
Độ hòa tan
4.07e-01 g/l
logP
0.19
logS
-3
pKa (strongest acidic)
10.36
pKa (Strongest Basic)
7.78
PSA
86.79 Å2
Refractivity
107.04 m3·mol-1
Polarizability
43.62 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading