4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid
Thuốc Gốc
Small Molecule
CTHH: C18H23BrN2O4
PTK: 411.29
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
411.29
Monoisotopic mass
410.084119881
InChI
InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+
InChI Key
InChIKey=JSVSGWHGYIDZFX-TXEJJXNPSA-N
IUPAC Name
3-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)carbamoyl]propanoic acid
Traditional IUPAC Name
3-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)carbamoyl]propanoic acid
SMILES
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=CC(Br)=CC=C1NC(=O)CCC(O)=O
Độ hòa tan
2.32e-02 g/l
logP
3.33
logS
-4.2
pKa (strongest acidic)
3.04
pKa (Strongest Basic)
0.05
PSA
86.71 Å2
Refractivity
99.39 m3·mol-1
Polarizability
39.26 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
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
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