Mdl 101,146
Thuốc Gốc
Small Molecule
CAS: 149859-17-6
CTHH: C29H37F5N4O6
PTK: 632.6193
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
632.6193
Monoisotopic mass
632.263325961
InChI
InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1
InChI Key
InChIKey=XQAMVCHQGHAELT-YPAWHYETSA-N
IUPAC Name
(2R)-1-[(2R)-3-methyl-2-({4-[(morpholin-4-yl)carbonyl]phenyl}formamido)butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2R)-1-[(2R)-3-methyl-2-({4-[(morpholin-4-yl)carbonyl]phenyl}formamido)butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILES
CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)N1CCOCC1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)C(F)(F)F
Độ hòa tan
8.09e-03 g/l
logP
3.31
logS
-4.9
pKa (strongest acidic)
10.32
pKa (Strongest Basic)
-0.48
PSA
125.12 Å2
Refractivity
148.06 m3·mol-1
Polarizability
59.58 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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