(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C21H30N4O3
PTK: 386.4879
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H30N4O3
Phân tử khối
386.4879
Monoisotopic mass
386.231790846
InChI
InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
InChI Key
InChIKey=IWPMQJKXKKKSEY-SFHVURJKSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexyloxy)acetyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexyloxy)acetyl]pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)COC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
1.14e-01 g/l
logP
1.2
logS
-3.5
pKa (strongest acidic)
15.17
pKa (Strongest Basic)
11.48
PSA
108.51 Å2
Refractivity
118.1 m3·mol-1
Polarizability
43.05 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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