AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
Thuốc Gốc
Small Molecule
CTHH: C20H31BN4O5
PTK: 418.295
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
418.295
Monoisotopic mass
418.238750588
InChI
InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
InChI Key
InChIKey=YKWKWNKWBGQECF-SQNIBIBYSA-N
IUPAC Name
[(1R)-4-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}butyl]boronic acid
Traditional IUPAC Name
(1R)-4-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}butylboronic acid
SMILES
[H][C@@](CCCN)(NC(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)NC(C)=O)B(O)O
Độ hòa tan
5.92e-01 g/l
logP
-0.11
logS
-2.9
pKa (strongest acidic)
12.5
pKa (Strongest Basic)
9.9
PSA
144.99 Å2
Refractivity
107.41 m3·mol-1
Polarizability
44.67 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
5
Physiological Charge
1
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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