{4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarba
Thuốc Gốc
Small Molecule
CTHH: C30H41N3O10P2
PTK: 665.6082
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
665.6082
Monoisotopic mass
665.226717571
InChI
InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25+/m1/s1
InChI Key
InChIKey=SPSGYTWOIGAABK-RPBOFIJWSA-N
IUPAC Name
{4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid
Traditional IUPAC Name
4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenylphosphonic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O
Độ hòa tan
1.01e-02 g/l
logP
0.54
logS
-4.8
pKa (strongest acidic)
1.27
pKa (Strongest Basic)
-1.1
PSA
225.58 Å2
Refractivity
166.34 m3·mol-1
Polarizability
67.14 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
10
H Bond Donor Count
7
Physiological Charge
-3
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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