4-Acetyl-4-Guanidino-6-Methyl(Propyl)Carboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C14H23N5O5
PTK: 341.3629
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
341.3629
Monoisotopic mass
341.169918871
InChI
InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
InChI Key
InChIKey=QPJWMZVTNXFTKV-JMJZKYOTSA-N
IUPAC Name
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Traditional IUPAC Name
(4S,5R,6R)-4-carbamimidamido-5-acetamido-6-[methyl(propyl)carbamoyl]-5,6-dihydro-4H-pyran-2-carboxylic acid
SMILES
CCCN(C)C(=O)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
Độ hòa tan
5.03e-01 g/l
logP
-3.7
logS
-2.8
pKa (strongest acidic)
3.8
pKa (Strongest Basic)
11.93
PSA
157.84 Å2
Refractivity
95.31 m3·mol-1
Polarizability
34.09 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
8
H Bond Donor Count
5
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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