N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
Thuốc Gốc
Small Molecule
CTHH: C26H33N3O5
PTK: 467.5573
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
467.5573
Monoisotopic mass
467.242021181
InChI
InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
InChI Key
InChIKey=MACLRJNEKXUAJK-YDLSIGKMSA-N
IUPAC Name
benzyl N-[(2S)-1-[(2S)-2-{[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Traditional IUPAC Name
benzyl N-[(2S)-1-[(2S)-2-{[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILES
[H][C@](C)(O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1
Độ hòa tan
1.49e-02 g/l
logP
2.54
logS
-4.5
pKa (strongest acidic)
13.29
pKa (Strongest Basic)
-2.8
PSA
107.97 Å2
Refractivity
127.63 m3·mol-1
Polarizability
50.41 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
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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