(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
Thuốc Gốc
Small Molecule
CTHH: C12H18BN3O3
PTK: 263.101
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
263.101
Monoisotopic mass
263.144121923
InChI
InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
InChI Key
InChIKey=ZYCNKSJMJFKCBX-LLVKDONJSA-N
IUPAC Name
1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine
Traditional IUPAC Name
1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine
SMILES
[H][C@@]1(CO)COB(O1)C1=CC=C(CCNC(N)=N)C=C1
Độ hòa tan
4.17e-01 g/l
logP
1.85
logS
-2.8
pKa (strongest acidic)
14.65
pKa (Strongest Basic)
12.1
PSA
100.59 Å2
Refractivity
77.5 m3·mol-1
Polarizability
29.5 Å3
Rotatable Bond Count
5
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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