N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
Thuốc Gốc
Small Molecule
CTHH: C20H28N2O4S
PTK: 392.512
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
392.512
Monoisotopic mass
392.176978084
InChI
InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1
InChI Key
InChIKey=HORGTFOBJRCVMO-ZWKOTPCHSA-N
IUPAC Name
(2R,3S)-3-amino-2-hydroxy-S-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido
Traditional IUPAC Name
(2R,3S)-3-amino-2-hydroxy-S-(4-methoxy-2,3,6-trimethylphenyl)-4-phenylbutane-1-sulfonamido
SMILES
[H][C@](N)(CC1=CC=CC=C1)[C@]([H])(O)CNS(=O)(=O)C1=C(C)C=C(OC)C(C)=C1C
Độ hòa tan
2.36e-02 g/l
logP
2.74
logS
-4.2
pKa (strongest acidic)
10.91
pKa (Strongest Basic)
9.01
PSA
101.65 Å2
Refractivity
107.65 m3·mol-1
Polarizability
42.86 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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