(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL
Thuốc Gốc
Small Molecule
CTHH: C18H21BN4O5
PTK: 384.194
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
384.194
Monoisotopic mass
384.160500268
InChI
InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
InChI Key
InChIKey=HGLWHYRZHMOCMC-CVEARBPZSA-N
IUPAC Name
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
Traditional IUPAC Name
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
SMILES
[H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1
Độ hòa tan
1.52e-01 g/l
logP
2.37
logS
-3.4
pKa (strongest acidic)
14.65
pKa (Strongest Basic)
11.7
PSA
139.78 Å2
Refractivity
106.38 m3·mol-1
Polarizability
40.72 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
1
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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