D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C22H27N3O2
PTK: 365.4687
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H27N3O2
Phân tử khối
365.4687
Monoisotopic mass
365.210327123
InChI
InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChI Key
InChIKey=CHKWABXWPATIIG-UXHICEINSA-N
IUPAC Name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(C)=CC=C1
Độ hòa tan
1.19e-02 g/l
logP
2.47
logS
-4.5
pKa (strongest acidic)
15.45
pKa (Strongest Basic)
7.7
PSA
75.43 Å2
Refractivity
106.48 m3·mol-1
Polarizability
39.36 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
2
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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