K-252a
Thuốc Gốc
Small Molecule
CAS: 97161-97-2
CTHH: C27H21N3O5
PTK: 467.4727
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
467.4727
Monoisotopic mass
467.148120797
InChI
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
InChI Key
InChIKey=KOZFSFOOLUUIGY-SOLYNIJKSA-N
IUPAC Name
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboxylate
Traditional IUPAC Name
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboxylate
SMILES
[H][C@]12C[C@](O)(C(=O)OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13
Độ hòa tan
5.97e-02 g/l
logP
3.48
logS
-3.9
pKa (strongest acidic)
10.71
pKa (Strongest Basic)
-1.6
PSA
94.72 Å2
Refractivity
126.12 m3·mol-1
Polarizability
48.96 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
8
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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