2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylpho
Thuốc Gốc
Small Molecule
CTHH: C40H35N2O6P
PTK: 670.6895
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C40H35N2O6P
Phân tử khối
670.6895
Monoisotopic mass
670.223273374
InChI
InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1
InChI Key
InChIKey=XUJQPDQURBZEGJ-KXQOOQHDSA-N
IUPAC Name
[(1R)-2-{3-[methyl({1-[(naphthalen-2-yl)carbonyl]piperidin-4-yl})carbamoyl]naphthalen-2-yl}-1-(naphthalen-1-yl)-2-oxoethyl]phosphonic acid
Traditional IUPAC Name
(1R)-2-{3-[methyl({1-[(naphthalen-2-yl)carbonyl]piperidin-4-yl})carbamoyl]naphthalen-2-yl}-1-(naphthalen-1-yl)-2-oxoethylphosphonic acid
SMILES
CN(C1CCN(CC1)C(=O)C1=CC2=CC=CC=C2C=C1)C(=O)C1=CC2=CC=CC=C2C=C1C(=O)[C@@H](C1=CC=CC2=CC=CC=C12)P(O)(O)=O
Độ hòa tan
1.33e-04 g/l
logP
5.08
logS
-6.7
pKa (strongest acidic)
1.56
pKa (Strongest Basic)
0.22
PSA
115.22 Å2
Refractivity
190.42 m3·mol-1
Polarizability
70.01 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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