(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C20H29N5O2
PTK: 371.4766
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H29N5O2
Phân tử khối
371.4766
Monoisotopic mass
371.232125197
InChI
InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
InChI Key
InChIKey=WXYKSWZWRHMJTE-KRWDZBQOSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CNC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
1.85e-01 g/l
logP
0.44
logS
-3.3
pKa (strongest acidic)
15.31
pKa (Strongest Basic)
11.49
PSA
111.31 Å2
Refractivity
115.18 m3·mol-1
Polarizability
41.82 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
2
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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