N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid
Thuốc Gốc
Small Molecule
CTHH: C26H28N4O5S
PTK: 508.589
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H28N4O5S
Phân tử khối
508.589
Monoisotopic mass
508.178040716
InChI
InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23-/m1/s1
InChI Key
InChIKey=GNANSBQAIRJZPA-DHIUTWEWSA-N
IUPAC Name
(2R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-2-carboxylic acid
Traditional IUPAC Name
(2R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-2-carboxylic acid
SMILES
NC(=N)C1=CC=CC(C[C@@H](NS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCC[C@@H]2C(O)=O)=C1
Độ hòa tan
1.37e-02 g/l
logP
0.95
logS
-4.6
pKa (strongest acidic)
3.31
pKa (Strongest Basic)
11.47
PSA
153.65 Å2
Refractivity
146.02 m3·mol-1
Polarizability
52.28 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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