AC-(D)PHE-PRO-BOROHOMOLYS-OH
Thuốc Gốc
Small Molecule
CTHH: C22H35BN4O5
PTK: 446.348
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
446.348
Monoisotopic mass
446.270050716
InChI
InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
InChI Key
InChIKey=AILSWIBFGYYZTK-AABGKKOBSA-N
IUPAC Name
[(1R)-6-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}hexyl]boronic acid
Traditional IUPAC Name
(1R)-6-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}hexylboronic acid
SMILES
[H][C@@](CCCCCN)(NC(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)NC(C)=O)B(O)O
Độ hòa tan
2.11e-01 g/l
logP
0.68
logS
-3.3
pKa (strongest acidic)
12.51
pKa (Strongest Basic)
10.2
PSA
144.99 Å2
Refractivity
116.62 m3·mol-1
Polarizability
48.87 Å3
Rotatable Bond Count
12
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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