(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-
Thuốc Gốc
Small Molecule
CTHH: C18H21F2N3O7S
PTK: 461.437
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
461.437
Monoisotopic mass
461.106827141
InChI
InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1
InChI Key
InChIKey=YKWHKILAGONYKL-HNNXBMFYSA-N
IUPAC Name
(1R)-1-[(cyanomethyl)carbamoyl]-2-({[2-(difluoromethoxy)phenyl]methane}sulfonyl)ethyl morpholine-4-carboxylate
Traditional IUPAC Name
(1R)-1-(cyanomethylcarbamoyl)-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate
SMILES
[H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N
Độ hòa tan
3.20e-01 g/l
logP
-0.21
logS
-3.2
pKa (strongest acidic)
6.95
pKa (Strongest Basic)
-4.1
PSA
135.03 Å2
Refractivity
101.64 m3·mol-1
Polarizability
40.88 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
-1
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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