N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHEN
Thuốc Gốc
Small Molecule
CTHH: C19H26F4N4O4S
PTK: 482.493
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
482.493
Monoisotopic mass
482.16108885
InChI
InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
InChI Key
InChIKey=BJIKKEHGGYGGIX-HOTGVXAUSA-N
IUPAC Name
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide
Traditional IUPAC Name
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide
SMILES
[H][C@@](CS(=O)(=O)N1CCOCC1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1
Độ hòa tan
5.69e-01 g/l
logP
0.062
logS
-2.9
pKa (strongest acidic)
11.96
pKa (Strongest Basic)
9.2
PSA
113.76 Å2
Refractivity
107.33 m3·mol-1
Polarizability
42.97 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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