(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C20H28N4O3
PTK: 372.4613
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H28N4O3
Phân tử khối
372.4613
Monoisotopic mass
372.216140782
InChI
InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
InChI Key
InChIKey=ZWXWAYUCJVQHOR-KRWDZBQOSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)COC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
1.80e-01 g/l
logP
0.76
logS
-3.3
pKa (strongest acidic)
15.21
pKa (Strongest Basic)
11.48
PSA
108.51 Å2
Refractivity
113.5 m3·mol-1
Polarizability
41.47 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
3
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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