N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE
Thuốc Gốc
Small Molecule
CTHH: C22H29N3O6
PTK: 431.4822
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H29N3O6
Phân tử khối
431.4822
Monoisotopic mass
431.205635675
InChI
InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
InChI Key
InChIKey=MERYMLLGRCNRKE-HILJTLORSA-N
IUPAC Name
(2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]formamido}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
Traditional IUPAC Name
(2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]formamido}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O
Độ hòa tan
4.84e-01 g/l
logP
1.01
logS
-3
pKa (strongest acidic)
3.81
pKa (Strongest Basic)
-3.3
PSA
128.34 Å2
Refractivity
109.92 m3·mol-1
Polarizability
44.52 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
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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