3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol
Thuốc Gốc
Small Molecule
CTHH: C15H18N2O4
PTK: 290.3144
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
290.3144
Monoisotopic mass
290.126657074
InChI
InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3
InChI Key
InChIKey=JCCDRCRHGKFTQS-UHFFFAOYSA-N
IUPAC Name
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-4,7-dihydro-1H-indole-4,7-dione
Traditional IUPAC Name
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methylindole-4,7-dione
SMILES
CN1C(CCCO)=C(CO)C2=C1C(=O)C=C(N1CC1)C2=O
Độ hòa tan
5.38e+00 g/l
logP
-0.83
logS
-1.7
pKa (strongest acidic)
13.6
pKa (Strongest Basic)
-1.6
PSA
82.54 Å2
Refractivity
80.46 m3·mol-1
Polarizability
30.95 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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