4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHEN
Thuốc Gốc
Small Molecule
CTHH: C24H33N3O6
PTK: 459.5353
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
459.5353
Monoisotopic mass
459.236935803
InChI
InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1
InChI Key
InChIKey=VFIZFTGABDUGCF-UPVHCHBVSA-N
IUPAC Name
(1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-decahydrooxireno[2,3-f]quinolin-4-ium-4-olate
Traditional IUPAC Name
(1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-olate
SMILES
[H][C@@]12O[C@]1(C)CC[C@]1([H])[C@]2(C)CCC[N@+]1([O-])CC(=O)NC1=CC=C(NC(=O)CCCC(O)=O)C=C1
Độ hòa tan
9.89e-03 g/l
logP
1.14
logS
-4.7
pKa (strongest acidic)
4.11
pKa (Strongest Basic)
-0.42
PSA
134.91 Å2
Refractivity
123.51 m3·mol-1
Polarizability
49.52 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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