N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C19H28N4O2
PTK: 344.4512
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H28N4O2
Phân tử khối
344.4512
Monoisotopic mass
344.22122616
InChI
InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
InChI Key
InChIKey=AEKJCSNKYXWOAQ-INIZCTEOSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
1.63e-01 g/l
logP
1.45
logS
-3.3
pKa (strongest acidic)
15.36
pKa (Strongest Basic)
11.48
PSA
99.28 Å2
Refractivity
109.01 m3·mol-1
Polarizability
39.26 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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