(2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid
Thuốc Gốc
Small Molecule
CTHH: C20H29NO3
PTK: 331.4492
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
331.4492
Monoisotopic mass
331.214743799
InChI
InChI=1S/C20H29NO3/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/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18-,19-/m1/s1
InChI Key
InChIKey=HJVCHYDYCYBBQX-KMEQPPCFSA-N
IUPAC Name
(2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
Traditional IUPAC Name
(2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
SMILES
CO[C@H](CC1=CC=CC=C1)[C@H](C)\C=C(/C)\C=C\[C@@H](N)[C@H](C)C(O)=O
Độ hòa tan
8.13e-03 g/l
logP
1.41
logS
-4.6
pKa (strongest acidic)
4.01
pKa (Strongest Basic)
10.01
PSA
72.55 Å2
Refractivity
99.17 m3·mol-1
Polarizability
37.92 Å3
Rotatable Bond Count
9
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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