{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
Thuốc Gốc
Small Molecule
CTHH: C22H21NO2S
PTK: 363.473
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
363.473
Monoisotopic mass
363.129299611
InChI
InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
InChI Key
InChIKey=VUWFJUJWAWMRQN-HXUWFJFHSA-N
IUPAC Name
(2R)-2-(4-{[4-(thiophen-3-yl)phenyl]carbonyl}phenoxymethyl)pyrrolidine
Traditional IUPAC Name
(2R)-2-(4-{[4-(thiophen-3-yl)phenyl]carbonyl}phenoxymethyl)pyrrolidine
SMILES
[H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1
Độ hòa tan
6.40e-04 g/l
logP
4.8
logS
-5.8
pKa (Strongest Basic)
10.38
PSA
38.33 Å2
Refractivity
105.27 m3·mol-1
Polarizability
41.29 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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