{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate
Thuốc Gốc
Small Molecule
CTHH: C20H27ClN2O5
PTK: 410.892
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H27ClN2O5
Phân tử khối
410.892
Monoisotopic mass
410.160849691
InChI
InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1
InChI Key
InChIKey=ONXGIEJBNQLITK-INIZCTEOSA-N
IUPAC Name
[(2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate
Traditional IUPAC Name
[(2S)-1-{2-[(tert-butoxycarbonyl)amino]acetyl}pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate
SMILES
[H][C@@]1(COC(=O)CC2=CC(Cl)=CC=C2)CCCN1C(=O)CNC(=O)OC(C)(C)C
Độ hòa tan
2.90e-02 g/l
logP
2.64
logS
-4.2
pKa (strongest acidic)
13.46
pKa (Strongest Basic)
-4.1
PSA
84.94 Å2
Refractivity
104.67 m3·mol-1
Polarizability
42.9 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
3
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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