4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
Thuốc Gốc
Small Molecule
CTHH: C18H19NO3
PTK: 297.3484
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
297.3484
Monoisotopic mass
297.136493479
InChI
InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
InChI Key
InChIKey=TWODFUZHWYZBHZ-MRXNPFEDSA-N
IUPAC Name
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
Traditional IUPAC Name
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
SMILES
[H][C@@]1(CCCN1C(=O)C1=C(O)C=C(O)C=C1)C1=CC=CC=C1C
Độ hòa tan
7.69e-02 g/l
logP
4.02
logS
-3.6
pKa (strongest acidic)
8.02
pKa (Strongest Basic)
-0.88
PSA
60.77 Å2
Refractivity
85.76 m3·mol-1
Polarizability
30.73 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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