N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C23H35N5O2
PTK: 413.5563
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H35N5O2
Phân tử khối
413.5563
Monoisotopic mass
413.279075389
InChI
InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1
InChI Key
InChIKey=MMLOIDMSBRJZAE-FQEVSTJZSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CNC1CCCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
4.60e-02 g/l
logP
1.77
logS
-4
pKa (strongest acidic)
15.22
pKa (Strongest Basic)
11.49
PSA
111.31 Å2
Refractivity
128.98 m3·mol-1
Polarizability
48.17 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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