N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHY
Thuốc Gốc
Small Molecule
CTHH: C22H26F3N3O4S
PTK: 485.52
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
485.52
Monoisotopic mass
485.15961164
InChI
InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1
InChI Key
InChIKey=DWWVPKCSDHDILN-OALUTQOASA-N
IUPAC Name
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(phenylmethane)sulfonyl-2-{[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino}propanamide
Traditional IUPAC Name
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-phenylmethanesulfonyl-2-{[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino}propanamide
SMILES
[H][C@@](CS(=O)(=O)CC1=CC=CC=C1)(N[C@@]([H])(C1=CC=C(O)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1
Độ hòa tan
9.44e-02 g/l
logP
1.16
logS
-3.7
pKa (strongest acidic)
9.56
pKa (Strongest Basic)
8.73
PSA
121.52 Å2
Refractivity
116.6 m3·mol-1
Polarizability
45.69 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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