(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPY
Thuốc Gốc
Small Molecule
CTHH: C23H33N2O6PS
PTK: 496.557
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
496.557
Monoisotopic mass
496.179694
InChI
InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1
InChI Key
InChIKey=WFFOOKSVFDUPDH-FCHUYYIVSA-N
IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(3-phenylpropane)sulfonamido]propyl]phosphoryl}propanoic acid
Traditional IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propylphosphoryl]propanoic acid
SMILES
[H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)CCCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1
Độ hòa tan
1.22e-01 g/l
logP
1.08
logS
-3.6
pKa (strongest acidic)
1.52
pKa (Strongest Basic)
9.43
PSA
146.79 Å2
Refractivity
128.41 m3·mol-1
Polarizability
50.67 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading