5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h
Thuốc Gốc
Small Molecule
CTHH: C30H37Cl2N7O6
PTK: 662.564
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
662.564
Monoisotopic mass
661.218237365
InChI
InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1
InChI Key
InChIKey=VNZHOIDQBPFEJU-OAQYLSRUSA-N
IUPAC Name
5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid
Traditional IUPAC Name
5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methylpyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid
SMILES
CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=CC=C(OCC2=CC=C(O2)C(O)=O)C(Cl)=C1Cl
Độ hòa tan
7.18e-02 g/l
logP
1.22
logS
-4
pKa (strongest acidic)
3.13
pKa (Strongest Basic)
11.36
PSA
188.8 Å2
Refractivity
189.92 m3·mol-1
Polarizability
68.46 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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