(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAM
Thuốc Gốc
Small Molecule
CTHH: C18H20N2O7S
PTK: 408.426
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
408.426
Monoisotopic mass
408.099121694
InChI
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
InChI Key
InChIKey=AYFCYVLVRYQGME-QGZVFWFLSA-N
IUPAC Name
(1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxybenzene)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Traditional IUPAC Name
(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILES
[H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO
Độ hòa tan
6.02e-01 g/l
logP
1.05
logS
-2.8
pKa (strongest acidic)
8.64
pKa (Strongest Basic)
-4.6
PSA
125.4 Å2
Refractivity
100.26 m3·mol-1
Polarizability
40.33 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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