1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-B
Thuốc Gốc
Small Molecule
CTHH: C24H35ClN4O4
PTK: 479.012
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
479.012
Monoisotopic mass
478.234683335
InChI
InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
InChI Key
InChIKey=BMHVHOJXEQTIEA-SIKLNZKXSA-N
IUPAC Name
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-({5-chloro-2-[(ethylcarbamoyl)methoxy]phenyl}methyl)pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-({5-chloro-2-[(ethylcarbamoyl)methoxy]phenyl}methyl)pyrrolidine-2-carboxamide
SMILES
[H][C@@](N)(C1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=C(OCC(=O)NCC)C=CC(Cl)=C1
Độ hòa tan
2.18e-02 g/l
logP
1.75
logS
-4.3
pKa (strongest acidic)
14.01
pKa (Strongest Basic)
8.19
PSA
113.76 Å2
Refractivity
126.63 m3·mol-1
Polarizability
51 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
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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