(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid
Thuốc Gốc
Small Molecule
CTHH: C33H37ClF3NO3
PTK: 588.1
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H37ClF3NO3
Phân tử khối
588.1
Monoisotopic mass
587.241406377
InChI
InChI=1S/C33H37ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1,3-4,7-8,10-12,15-17,20,26,29H,2,5-6,9,13-14,18-19,21-23H2,(H,39,40)/t29-/m1/s1
InChI Key
InChIKey=AVXMWVZLCQSTKR-GDLZYMKVSA-N
IUPAC Name
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid
Traditional IUPAC Name
{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid
SMILES
OC(=O)CC1=CC=CC(OCCCN(C[C@@H](C2CCCCC2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1
Độ hòa tan
7.30e-05 g/l
logP
5.99
logS
-6.9
pKa (strongest acidic)
3.88
pKa (Strongest Basic)
8.74
PSA
49.77 Å2
Refractivity
157.09 m3·mol-1
Polarizability
60.58 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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