[1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
Thuốc Gốc
Small Molecule
CTHH: C23H24N2O5
PTK: 408.4471
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
408.4471
Monoisotopic mass
408.168521888
InChI
InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1
InChI Key
InChIKey=NOXVWFAAXREWMI-GURWAVDKSA-N
IUPAC Name
benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate
Traditional IUPAC Name
benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate
SMILES
[H][C@@](C)(NC(=O)[C@@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)\C=C\C(=O)C=O
Độ hòa tan
1.70e-03 g/l
logP
3.65
logS
-5.4
pKa (strongest acidic)
13.43
pKa (Strongest Basic)
-4
PSA
101.57 Å2
Refractivity
112.82 m3·mol-1
Polarizability
42.29 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
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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