(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C17H19F6N3O2
PTK: 411.3421
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
411.3421
Monoisotopic mass
411.138146097
InChI
InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1
InChI Key
InChIKey=RMDAPSXWBVPVOG-QMTHXVAHSA-N
IUPAC Name
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
Traditional IUPAC Name
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILES
[H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])CC(F)(F)F)CC1=C(F)C=C(F)C(F)=C1
Độ hòa tan
4.85e-02 g/l
logP
1.2
logS
-3.9
pKa (strongest acidic)
10.54
pKa (Strongest Basic)
8.77
PSA
75.43 Å2
Refractivity
87.35 m3·mol-1
Polarizability
34.03 Å3
Rotatable Bond Count
6
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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