(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOS
Thuốc Gốc
Small Molecule
CTHH: C22H21N5O3
PTK: 403.4338
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
403.4338
Monoisotopic mass
403.164439563
InChI
InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1
InChI Key
InChIKey=KBLPHMRCKHFBJB-OLZOCXBDSA-N
IUPAC Name
(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione
Traditional IUPAC Name
(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione
SMILES
[H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2
Độ hòa tan
3.35e-01 g/l
logP
2.14
logS
-3.1
pKa (strongest acidic)
8.26
pKa (Strongest Basic)
7.01
PSA
86.27 Å2
Refractivity
116.32 m3·mol-1
Polarizability
42.01 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
6
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
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading