3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C26H31N3O3
PTK: 433.5426
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H31N3O3
Phân tử khối
433.5426
Monoisotopic mass
433.236541873
InChI
InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
InChI Key
InChIKey=LOYXUXZQQVEADT-ZEQRLZLVSA-N
IUPAC Name
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate
Traditional IUPAC Name
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate
SMILES
[H][C@@](CC1=CC=C2C=CC(=CC2=C1)C(N)N)(C(=O)OCC)C1=CC=C(O[C@@]2([H])CCNC2)C=C1
Độ hòa tan
7.64e-04 g/l
logP
3.31
logS
-5.8
pKa (Strongest Basic)
10.31
PSA
99.6 Å2
Refractivity
125.52 m3·mol-1
Polarizability
48.17 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
2
Number of Rings
4
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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