REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BE
Thuốc Gốc
Small Molecule
CTHH: C24H15N3O3
PTK: 393.3942
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
393.3942
Monoisotopic mass
393.111341361
InChI
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+
InChI Key
InChIKey=OTPNDVKVEAIXTI-IYBDPMFKSA-N
IUPAC Name
(15R,18S)-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-3,5-dione
Traditional IUPAC Name
(15R,18S)-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-3,5-dione
SMILES
[H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13
Độ hòa tan
6.22e-02 g/l
logP
3.76
logS
-3.8
pKa (strongest acidic)
8.03
pKa (Strongest Basic)
-4.4
PSA
65.26 Å2
Refractivity
110.25 m3·mol-1
Polarizability
41.47 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
8
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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