RPR128515
Thuốc Gốc
Small Molecule
CTHH: C27H30N4O3
PTK: 458.5521
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H30N4O3
Phân tử khối
458.5521
Monoisotopic mass
458.231790846
InChI
InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
InChI Key
InChIKey=XFKVLKLCLYJKNF-MZNJEOGPSA-N
IUPAC Name
methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate
Traditional IUPAC Name
methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate
SMILES
COC(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=CC(CN)=C1
Độ hòa tan
1.58e-03 g/l
logP
3.14
logS
-5.5
pKa (strongest acidic)
15
pKa (Strongest Basic)
11.46
PSA
131.29 Å2
Refractivity
144.56 m3·mol-1
Polarizability
51.49 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
2
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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