N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carbo
Thuốc Gốc
Small Molecule
CTHH: C21H35N5O3
PTK: 405.5343
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
405.5343
Monoisotopic mass
405.273990011
InChI
InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChI Key
InChIKey=IRSOCWQJNYLTDD-SFHVURJKSA-N
IUPAC Name
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-{[(morpholin-4-yl)carbonyl]amino}propanamide
Traditional IUPAC Name
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(morpholin-4-yl)carbonylamino]propanamide
SMILES
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N
Độ hòa tan
6.78e-01 g/l
logP
0.21
logS
-2.8
pKa (strongest acidic)
8.49
pKa (Strongest Basic)
7.37
PSA
97.7 Å2
Refractivity
110.43 m3·mol-1
Polarizability
44.7 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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