N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester
Thuốc Gốc
Small Molecule
CTHH: C27H30N4O5S
PTK: 522.616
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
522.616
Monoisotopic mass
522.19369078
InChI
InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
InChI Key
InChIKey=JJLGQWCKMHPBEB-DEOSSOPVSA-N
IUPAC Name
methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate
Traditional IUPAC Name
methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate
SMILES
COC(=O)C1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1
Độ hòa tan
9.70e-03 g/l
logP
1.9
logS
-4.7
pKa (strongest acidic)
10.02
pKa (Strongest Basic)
11.47
PSA
142.65 Å2
Refractivity
151.2 m3·mol-1
Polarizability
54.56 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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