N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trie
Thuốc Gốc
Small Molecule
CTHH: C30H43N3O6S
PTK: 573.744
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H43N3O6S
Phân tử khối
573.744
Monoisotopic mass
573.287256813
InChI
InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1
InChI Key
InChIKey=WRUVOSYKHXGAQN-GKRYNVPLSA-N
IUPAC Name
(2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxy-N-(3-methylbutyl)-S-phenylethane-1-sulfonamido
Traditional IUPAC Name
(2R)-2-hydroxy-2-[(8S,11S)-8-isopropyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-N-(3-methylbutyl)-S-phenylethanesulfonamido
SMILES
CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1
Độ hòa tan
1.48e-02 g/l
logP
3.52
logS
-4.6
pKa (strongest acidic)
10.96
pKa (Strongest Basic)
-0.53
PSA
125.04 Å2
Refractivity
154.48 m3·mol-1
Polarizability
62.02 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
MDDR-Like Rule
true
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