Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide
Thuốc Gốc
Small Molecule
CTHH: C21H30N4O4
PTK: 402.4873
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
402.4873
Monoisotopic mass
402.226705468
InChI
InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
InChI Key
InChIKey=LXEDKIMJQBOMSU-MOPGFXCFSA-N
IUPAC Name
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-{[(morpholin-4-yl)carbonyl]amino}pentanamide
Traditional IUPAC Name
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholin-4-yl)carbonylamino]pentanamide
SMILES
[H][C@@](COCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(=O)N1CCOCC1)C#N
Độ hòa tan
1.26e-01 g/l
logP
1.23
logS
-3.5
pKa (strongest acidic)
8.2
pKa (Strongest Basic)
-1.7
PSA
103.69 Å2
Refractivity
108.34 m3·mol-1
Polarizability
42.44 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
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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