Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide
Thuốc Gốc
Small Molecule
CTHH: C27H37N3O3S
PTK: 483.666
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
483.666
Monoisotopic mass
483.255562755
InChI
InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
InChI Key
InChIKey=RCSLIFYNVZXHOC-PHWDIDRRSA-N
IUPAC Name
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}adamantane-1-carboxamide
Traditional IUPAC Name
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}adamantane-1-carboxamide
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
Độ hòa tan
1.43e-03 g/l
logP
4.1
logS
-5.5
pKa (strongest acidic)
9.91
pKa (Strongest Basic)
4.63
PSA
78.51 Å2
Refractivity
136.64 m3·mol-1
Polarizability
55.06 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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