2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide
Thuốc Gốc
Small Molecule
CTHH: C14H16BrCl2NO2S
PTK: 413.157
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H16BrCl2NO2S
Phân tử khối
413.157
Monoisotopic mass
410.946217512
InChI
InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13+,21-/m0/s1
InChI Key
InChIKey=VMASMYSTIDDLTO-IHOOPEAUSA-N
IUPAC Name
(1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide
Traditional IUPAC Name
(1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide
SMILES
C[C@H](NC(=O)[C@@]1([C@H](C)C1(Cl)Cl)[S@](C)=O)C1=CC=C(Br)C=C1
Độ hòa tan
6.77e-02 g/l
logP
3.18
logS
-3.8
pKa (strongest acidic)
10.44
pKa (Strongest Basic)
-5.2
PSA
46.17 Å2
Refractivity
91.42 m3·mol-1
Polarizability
35.89 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
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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