Tìm theo
3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Thuốc Gốc
Small Molecule
CTHH: C27H26N4O2
PTK: 438.5209
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H26N4O2
Phân tử khối
438.5209
Monoisotopic mass
438.205576096
InChI
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1
InChI Key
InChIKey=LBFDERUQORUFIN-QGZVFWFLSA-N
IUPAC Name
3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
Traditional IUPAC Name
3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}indol-3-yl)-1H-pyrrole-2,5-dione
SMILES
[H][C@]1(CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)CCCN1C
Độ hòa tan
4.28e-03 g/l
logP
2.88
logS
-5
pKa (strongest acidic)
9.55
pKa (Strongest Basic)
10.23
PSA
70.13 Å2
Refractivity
129.42 m3·mol-1
Polarizability
49.07 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
6
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB07456
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448943
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443927
ChemSpider
http://www.chemspider.com/Chemical-Structure.395594.html
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