N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonami
Thuốc Gốc
Small Molecule
CTHH: C27H29NO5S
PTK: 479.588
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
479.588
Monoisotopic mass
479.176643733
InChI
InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
InChI Key
InChIKey=GDRNWAKVNIROCG-DEOSSOPVSA-N
IUPAC Name
N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide
Traditional IUPAC Name
N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide
SMILES
OC1=C([C@@H](C2CC2)C2=CC=CC(NS(=O)(=O)C3=CC=CC=C3)=C2)C(=O)OC2=C1CCCCCC2
Độ hòa tan
1.73e-03 g/l
logP
5.2
logS
-5.4
pKa (strongest acidic)
6.89
pKa (Strongest Basic)
-6.3
PSA
92.7 Å2
Refractivity
132.4 m3·mol-1
Polarizability
51.66 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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