(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C18H23ClN2O2
PTK: 334.84
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H23ClN2O2
Phân tử khối
334.84
Monoisotopic mass
334.144805697
InChI
InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1
InChI Key
InChIKey=NJNMAZNXKKBTPS-ZDUSSCGKSA-N
IUPAC Name
(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
Traditional IUPAC Name
(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
SMILES
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C(Cl)=CC=C1
Độ hòa tan
4.06e-02 g/l
logP
3.37
logS
-3.9
pKa (strongest acidic)
13.81
pKa (Strongest Basic)
-0.59
PSA
49.41 Å2
Refractivity
92.38 m3·mol-1
Polarizability
36.26 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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