(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C20H22FN3O2
PTK: 355.406
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
355.406
Monoisotopic mass
355.169605168
InChI
InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
InChI Key
InChIKey=OEVYDSSAPNIURZ-AEFFLSMTSA-N
IUPAC Name
(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Traditional IUPAC Name
(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES
[H][C@](N)(CC(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(N)=O)CC1=CC=CC=C1F
Độ hòa tan
5.20e-02 g/l
logP
1.59
logS
-3.8
pKa (strongest acidic)
15.25
pKa (Strongest Basic)
8.81
PSA
89.42 Å2
Refractivity
97.15 m3·mol-1
Polarizability
36.82 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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