1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE
Thuốc Gốc
Small Molecule
CTHH: C22H27N3O3
PTK: 381.4681
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H27N3O3
Phân tử khối
381.4681
Monoisotopic mass
381.205241745
InChI
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22+,25-/m0/s1
InChI Key
InChIKey=MVHRCJQCKYPDRL-HOKHCIIBSA-N
IUPAC Name
(1S,3aR,8aS)-5-{[(2-ethylphenyl)carbamoyl]oxy}-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-1-ium-1-olate
Traditional IUPAC Name
(1S,3aR,8aS)-5-{[(2-ethylphenyl)carbamoyl]oxy}-1,3a,8-trimethyl-2H,3H,8aH-pyrrolo[2,3-b]indol-1-ium-1-olate
SMILES
[H][C@@]12N(C)C3=CC=C(OC(=O)NC4=CC=CC=C4CC)C=C3[C@@]1(C)CC[N@+]2(C)[O-]
Độ hòa tan
9.08e-03 g/l
logP
4.08
logS
-4.6
pKa (strongest acidic)
12.9
pKa (Strongest Basic)
0.42
PSA
68.45 Å2
Refractivity
111.64 m3·mol-1
Polarizability
42.36 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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