7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole
Thuốc Gốc
Small Molecule
CTHH: C22H15Cl2N3O
PTK: 408.28
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
408.28
Monoisotopic mass
407.059217531
InChI
InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1
InChI Key
InChIKey=TZCXQSNBTXDAJG-QFIPXVFZSA-N
IUPAC Name
(7aS)-7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
Traditional IUPAC Name
(7aS)-7a-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILES
ClC1=CC(=CC(Cl)=C1)C1=C(C#N)[C@@]2(CC3=CC=C(C=C3)C#N)CCCN2C1=O
Độ hòa tan
7.05e-03 g/l
logP
4.59
logS
-4.8
pKa (Strongest Basic)
1.06
PSA
67.89 Å2
Refractivity
109.32 m3·mol-1
Polarizability
41.13 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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