(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C22H32N4O2
PTK: 384.5151
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H32N4O2
Phân tử khối
384.5151
Monoisotopic mass
384.252526288
InChI
InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChI Key
InChIKey=DOTBZTLJSXFKCP-IBGZPJMESA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CCC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
3.10e-02 g/l
logP
2.32
logS
-4.1
pKa (strongest acidic)
15.3
pKa (Strongest Basic)
11.48
PSA
99.28 Å2
Refractivity
121.01 m3·mol-1
Polarizability
44.29 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
1
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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