5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
Thuốc Gốc
Small Molecule
CTHH: C22H22N2O3
PTK: 362.4217
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
362.4217
Monoisotopic mass
362.16304258
InChI
InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
InChI Key
InChIKey=GKBQRPKZHUFGOB-UHFFFAOYSA-N
IUPAC Name
5-[(3-carbamoylphenyl)methyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid
Traditional IUPAC Name
5-[(3-carbamoylphenyl)methyl]-6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid
SMILES
NC(=O)C1=CC=CC(CN2C3=C(CCCCC3)C3=CC=CC(C(O)=O)=C23)=C1
Độ hòa tan
3.25e-03 g/l
logP
4.19
logS
-5
pKa (strongest acidic)
3.09
pKa (Strongest Basic)
-0.96
PSA
85.32 Å2
Refractivity
105.1 m3·mol-1
Polarizability
39.39 Å3
Rotatable Bond Count
4
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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