(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C21H31N5O2
PTK: 385.5031
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H31N5O2
Phân tử khối
385.5031
Monoisotopic mass
385.247775261
InChI
InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1
InChI Key
InChIKey=RYKFVFFOIYLADT-SFHVURJKSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CNC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
1.37e-01 g/l
logP
0.88
logS
-3.5
pKa (strongest acidic)
15.26
pKa (Strongest Basic)
11.49
PSA
111.31 Å2
Refractivity
119.78 m3·mol-1
Polarizability
43.07 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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