N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholi
Thuốc Gốc
Small Molecule
CTHH: C25H36N4O4
PTK: 456.5777
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H36N4O4
Phân tử khối
456.5777
Monoisotopic mass
456.27365566
InChI
InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1
InChI Key
InChIKey=MQWUTQCRGGBPBT-WIOPSUGQSA-N
IUPAC Name
(2S)-N-[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]-3-cyclohexyl-2-{[(morpholin-4-yl)carbonyl]amino}propanamide
Traditional IUPAC Name
(2S)-N-[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]-3-cyclohexyl-2-[(morpholin-4-yl)carbonylamino]propanamide
SMILES
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)N[C@@](C)(COCC1=CC=CC=C1)C#N
Độ hòa tan
3.00e-02 g/l
logP
2.53
logS
-4.2
pKa (strongest acidic)
8.2
pKa (Strongest Basic)
-1.7
PSA
103.69 Å2
Refractivity
125.06 m3·mol-1
Polarizability
49.53 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
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
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