2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicycl
Thuốc Gốc
Small Molecule
CTHH: C29H40N4O7S
PTK: 588.715
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
588.715
Monoisotopic mass
588.261770344
InChI
InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1
InChI Key
InChIKey=HOUHLOFMBSYNBO-KKUQBAQOSA-N
IUPAC Name
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
Traditional IUPAC Name
2-[(8S,11S)-11-[(1R)-1-hydroxy-2-[N-(3-methylbutyl)benzenesulfonamido]ethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
SMILES
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1
Độ hòa tan
8.14e-02 g/l
logP
1.19
logS
-3.9
pKa (strongest acidic)
10.74
pKa (Strongest Basic)
-1.1
PSA
168.13 Å2
Refractivity
153.34 m3·mol-1
Polarizability
61.18 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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