(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE
Thuốc Gốc
Small Molecule
CTHH: C11H16BN3O3
PTK: 249.074
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
249.074
Monoisotopic mass
249.128471859
InChI
InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
InChI Key
InChIKey=IIZOWFNBOXPJES-SNVBAGLBSA-N
IUPAC Name
1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine
Traditional IUPAC Name
1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine
SMILES
[H][C@@]1(CO)COB(O1)C1=CC=C(CNC(N)=N)C=C1
Độ hòa tan
5.34e-01 g/l
logP
1.59
logS
-2.7
pKa (strongest acidic)
14.65
pKa (Strongest Basic)
11.83
PSA
100.59 Å2
Refractivity
72.75 m3·mol-1
Polarizability
27.36 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
4
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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