(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H30N2O4
PTK: 386.4846
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H30N2O4
Phân tử khối
386.4846
Monoisotopic mass
386.220557458
InChI
InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-
InChI Key
InChIKey=MNVKIDPRYUGTTG-YINOZDTMSA-N
IUPAC Name
(1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide
Traditional IUPAC Name
(1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide
SMILES
[H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=CC=C(OC)C=C1)C(N)=O
Độ hòa tan
1.17e-02 g/l
logP
2.41
logS
-4.5
pKa (strongest acidic)
14.84
pKa (Strongest Basic)
0.8
PSA
90.65 Å2
Refractivity
104.46 m3·mol-1
Polarizability
42.32 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
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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