(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
Thuốc Gốc
Small Molecule
CTHH: C16H23NO6Se
PTK: 404.32
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H23NO6Se
Phân tử khối
404.32
Monoisotopic mass
405.069059301
InChI
InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChI Key
InChIKey=CEUSGDKNGCAEAX-ZDUSSCGKSA-N
IUPAC Name
{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid
Traditional IUPAC Name
{4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid
SMILES
[H][C@@](CC1=CC=C(C[Se](O)=O)C=C1)(NC(=O)OC(C)(C)C)C(=O)OC
Độ hòa tan
3.56e-02 g/l
logP
1.25
logS
-4.1
pKa (strongest acidic)
12.59
pKa (Strongest Basic)
-7.2
PSA
101.93 Å2
Refractivity
96.3 m3·mol-1
Polarizability
36.33 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
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