N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAM
Thuốc Gốc
Small Molecule
CTHH: C23H31N3O6S
PTK: 477.574
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
477.574
Monoisotopic mass
477.193356429
InChI
InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChI Key
InChIKey=IKOPFHKAECNGQI-VQTJNVASSA-N
IUPAC Name
N-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N'-methylbutanediamide
Traditional IUPAC Name
N-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N'-methylbutanediamide
SMILES
[H][C@@](O)(CN(CC1CC1)S(=O)(=O)C1=CC=CO1)[C@]([H])(CC1=CC=CC=C1)NC(=O)CCC(=O)NC
Độ hòa tan
1.08e-01 g/l
logP
0.74
logS
-3.6
pKa (strongest acidic)
14.06
pKa (Strongest Basic)
-0.73
PSA
128.95 Å2
Refractivity
121.72 m3·mol-1
Polarizability
49.62 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
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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