(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetra
Thuốc Gốc
Small Molecule
CTHH: C32H37N2O5
PTK: 529.6466
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H37N2O5
Phân tử khối
529.6466
Monoisotopic mass
529.270247304
InChI
InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m1/s1
InChI Key
InChIKey=VLGAHTYYCHWLNI-YYKZIPJASA-N
IUPAC Name
(1R,12R,14S)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium
Traditional IUPAC Name
(1R,12R,14S)-4-[8-(1,3-dioxoisoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium
SMILES
COC1=CC=C2C=[N+](CCCCCCCCN3C(=O)C4=CC=CC=C4C3=O)CC[C@]34C=C[C@@H](O)C[C@H]3OC1=C24
Độ hòa tan
9.86e-05 g/l
logP
0.76
logS
-6.8
pKa (strongest acidic)
14.81
pKa (Strongest Basic)
-2.9
PSA
79.08 Å2
Refractivity
163.57 m3·mol-1
Polarizability
60.36 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
6
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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