(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL
Thuốc Gốc
Small Molecule
CTHH: C23H27NO4
PTK: 381.4648
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
381.4648
Monoisotopic mass
381.194008357
InChI
InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1
InChI Key
InChIKey=OBWILOKKNDYPLX-HBMCJLEFSA-N
IUPAC Name
4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid
Traditional IUPAC Name
4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid
SMILES
[H][C@]1(O)C[C@]([H])(CC[C@]1([H])C1=CC=C(C=C1)C(=O)NCCCC(O)=O)C1=CC=CC=C1
Độ hòa tan
2.98e-03 g/l
logP
3.28
logS
-5.1
pKa (strongest acidic)
4.14
pKa (Strongest Basic)
-0.49
PSA
86.63 Å2
Refractivity
108 m3·mol-1
Polarizability
43.82 Å3
Rotatable Bond Count
7
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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