5-N-Acetyl-3-(1-Ethylpropyl)-1-Cyclohexene-1-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C14H24N2O4
PTK: 284.3514
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
284.3514
Monoisotopic mass
284.173607266
InChI
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12-,13+/m1/s1
InChI Key
InChIKey=NENPYTRHICXVCS-UPJWGTAASA-N
IUPAC Name
(3R,4S,5R)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Traditional IUPAC Name
(3R,4S,5R)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H](N)[C@@H]1NC(C)=O)C(O)=O
Độ hòa tan
3.15e+00 g/l
logP
-1.8
logS
-2
pKa (strongest acidic)
4.38
pKa (Strongest Basic)
9.33
PSA
101.65 Å2
Refractivity
74.69 m3·mol-1
Polarizability
30.35 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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