2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid
Thuốc Gốc
Small Molecule
CTHH: C20H33NO3
PTK: 335.4809
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
335.4809
Monoisotopic mass
335.246043927
InChI
InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1
InChI Key
InChIKey=SWTFXINHZPXNOX-DZBHQSCQSA-N
IUPAC Name
(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid
Traditional IUPAC Name
(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid
SMILES
[H][C@@](C)(CC[C@]([H])(N)[C@]([H])(C)C(O)=O)C[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC
Độ hòa tan
4.20e-03 g/l
logP
2.02
logS
-4.9
pKa (strongest acidic)
4.1
pKa (Strongest Basic)
10.59
PSA
72.55 Å2
Refractivity
97.36 m3·mol-1
Polarizability
39.68 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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