A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor
Thuốc Gốc
Small Molecule
CTHH: C20H37N3O6
PTK: 415.5243
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
415.5243
Monoisotopic mass
415.268235931
InChI
InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
InChI Key
InChIKey=JLEGVELHGVWFGG-BBWFWOEESA-N
IUPAC Name
(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
Traditional IUPAC Name
(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
SMILES
[H][C@@](CCCO)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@@]1([H])CCCCN(CCOC)C1=O
Độ hòa tan
4.58e+00 g/l
logP
0.056
logS
-2
pKa (strongest acidic)
8.86
pKa (Strongest Basic)
0.079
PSA
128.2 Å2
Refractivity
108.5 m3·mol-1
Polarizability
44.53 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
6
H Bond Donor Count
4
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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