Bilh 434
Thuốc Gốc
Small Molecule
CTHH: C29H19Cl2N3O6S
PTK: 608.449
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H19Cl2N3O6S
Phân tử khối
608.449
Monoisotopic mass
607.037161459
InChI
InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23+,24+,29-/m0/s1
InChI Key
InChIKey=KNRVCCXHLSHTFW-SEAFADMZSA-N
IUPAC Name
(2S,3'S,4'S,5'S)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1,3-dihydrospiro[indene-2,2'-oxolane]-3'-carboxylic acid
Traditional IUPAC Name
(2S,3'S,4'S,5'S)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}spiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILES
CC1=CC=C2C(=O)[C@]3(O[C@@H]([C@H]([C@@H]3C(O)=O)C(=O)NC3=CC=C(C=C3)C3=CSN=N3)C3=CC=C(Cl)C(Cl)=C3)C(=O)C2=C1
Độ hòa tan
7.42e-04 g/l
logP
5.93
logS
-5.9
pKa (strongest acidic)
3.92
pKa (Strongest Basic)
-0.45
PSA
135.55 Å2
Refractivity
152.6 m3·mol-1
Polarizability
60.25 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
8
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
6
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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