D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C22H28N5O2
PTK: 394.49
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H28N5O2
Phân tử khối
394.49
Monoisotopic mass
394.224300165
InChI
InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1
InChI Key
InChIKey=VZFTWWJAUZOJDH-MOPGFXCFSA-O
IUPAC Name
{amino[4-({[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)phenyl]methylidene}azanium
Traditional IUPAC Name
{amino[4-({[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)phenyl]methylidene}azanium
SMILES
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=[NH2+]
Độ hòa tan
1.32e-02 g/l
logP
0.88
logS
-4.5
pKa (strongest acidic)
15.24
pKa (Strongest Basic)
11.48
PSA
127.04 Å2
Refractivity
123.91 m3·mol-1
Polarizability
43.2 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
2
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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