N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide
Thuốc Gốc
Small Molecule
CTHH: C23H32N2O3S
PTK: 416.577
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H32N2O3S
Phân tử khối
416.577
Monoisotopic mass
416.21336359
InChI
InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
InChI Key
InChIKey=DGURGFSAQIBQCO-FGZHOGPDSA-N
IUPAC Name
N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide
Traditional IUPAC Name
N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide
SMILES
[H][C@]1(COCC2=CC=CC=C2)CNC[C@]1([H])CN(CC(C)C)S(=O)(=O)C1=CC=CC=C1
Độ hòa tan
1.61e-03 g/l
logP
3.31
logS
-5.4
pKa (Strongest Basic)
11.06
PSA
58.64 Å2
Refractivity
117.69 m3·mol-1
Polarizability
46.04 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
4
H Bond Donor Count
1
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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