Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide
Thuốc Gốc
Small Molecule
CTHH: C28H37N3O5S
PTK: 527.675
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H37N3O5S
Phân tử khối
527.675
Monoisotopic mass
527.245391999
InChI
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
InChI Key
InChIKey=YUMYYTORLYHUFW-ZUDLOMHPSA-N
IUPAC Name
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-{[(E)-(morpholin-4-yl)carbonyl]amino}pentanamide
Traditional IUPAC Name
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-[(E)-(morpholin-4-yl)carbonylamino]pentanamide
SMILES
C(C)(C)C[C@H](C(=O)N[C@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C1=CC=CC=C1)NC(=O)N1CCOCC1
Độ hòa tan
4.18e-03 g/l
logP
3.49
logS
-5.1
pKa (strongest acidic)
13.94
pKa (Strongest Basic)
-1.7
PSA
104.81 Å2
Refractivity
144.3 m3·mol-1
Polarizability
56.36 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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