N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C22H33N5O2
PTK: 399.5297
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H33N5O2
Phân tử khối
399.5297
Monoisotopic mass
399.263425325
InChI
InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
InChI Key
InChIKey=BYTJPDBCLWUEBU-IBGZPJMESA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CNC1CCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
7.93e-02 g/l
logP
1.33
logS
-3.7
pKa (strongest acidic)
15.22
pKa (Strongest Basic)
11.49
PSA
111.31 Å2
Refractivity
124.38 m3·mol-1
Polarizability
45.49 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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