(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C16H20F3N3O2
PTK: 343.3441
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
343.3441
Monoisotopic mass
343.150761514
InChI
InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
InChI Key
InChIKey=SWKGZJAAGSVROJ-MWLCHTKSSA-N
IUPAC Name
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
Traditional IUPAC Name
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILES
[H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])C)CC1=C(F)C=C(F)C(F)=C1
Độ hòa tan
2.44e-01 g/l
logP
0.58
logS
-3.1
pKa (strongest acidic)
12.92
pKa (Strongest Basic)
8.78
PSA
75.43 Å2
Refractivity
82.2 m3·mol-1
Polarizability
31.94 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
2
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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