Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide
Thuốc Gốc
Small Molecule
CTHH: C24H29N3O4S
PTK: 455.57
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
455.57
Monoisotopic mass
455.187877121
InChI
InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
InChI Key
InChIKey=MWTQNXVXPLTHJB-YADHBBJMSA-N
IUPAC Name
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-{[(morpholin-4-yl)carbonyl]amino}-3-phenylpropanamide
Traditional IUPAC Name
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholin-4-yl)carbonylamino]-3-phenylpropanamide
SMILES
[H][C@@](CSCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C=O
Độ hòa tan
4.94e-03 g/l
logP
2.15
logS
-5
pKa (strongest acidic)
12.68
pKa (Strongest Basic)
-2
PSA
87.74 Å2
Refractivity
125.52 m3·mol-1
Polarizability
48.79 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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