5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-
Thuốc Gốc
Small Molecule
CTHH: C25H35N3O4
PTK: 441.5631
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.5631
Monoisotopic mass
441.262756623
InChI
InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1
InChI Key
InChIKey=AKWKBACKRMYPRV-NQIIRXRSSA-N
IUPAC Name
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid
Traditional IUPAC Name
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid
SMILES
[H][C@@](CC(C)C)(CC(O)=O)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1
Độ hòa tan
1.13e-02 g/l
logP
3.47
logS
-4.6
pKa (strongest acidic)
4.44
pKa (Strongest Basic)
-0.75
PSA
100.43 Å2
Refractivity
123.22 m3·mol-1
Polarizability
48.72 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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