N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide
Thuốc Gốc
Small Molecule
CTHH: C20H29BrN2O4
PTK: 441.359
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.359
Monoisotopic mass
440.131070073
InChI
InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
InChI Key
InChIKey=UEDKSAKLZBMNMA-ROUUACIJSA-N
IUPAC Name
(4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate
Traditional IUPAC Name
(4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate
SMILES
[H][C@@](CCCC)(NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=C(Br)C=C1)C=O
Độ hòa tan
2.46e-03 g/l
logP
4.32
logS
-5.2
pKa (strongest acidic)
12.46
pKa (Strongest Basic)
-3.6
PSA
84.5 Å2
Refractivity
107.57 m3·mol-1
Polarizability
44.39 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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