(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
Thuốc Gốc
Small Molecule
CTHH: C17H17ClN4O
PTK: 328.796
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H17ClN4O
Phân tử khối
328.796
Monoisotopic mass
328.109088893
InChI
InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
InChI Key
InChIKey=LPFQFJAOMCGYCP-GFCCVEGCSA-N
IUPAC Name
(1'R)-7'-chloro-5'-methyl-4'-oxo-1',3',4',5'-tetrahydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile
Traditional IUPAC Name
(1'R)-7'-chloro-5'-methyl-4'-oxo-1',3'-dihydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile
SMILES
[H][C@@]1(C#N)C2=C(N(C)C3=CC(Cl)=CC=C23)C(=O)NC11CCNCC1
Độ hòa tan
1.41e-01 g/l
logP
0.78
logS
-3.4
pKa (strongest acidic)
11.84
pKa (Strongest Basic)
9.93
PSA
69.85 Å2
Refractivity
89.12 m3·mol-1
Polarizability
34.45 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
1
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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