4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.
Thuốc Gốc
Small Molecule
CTHH: C37H45N4O7P
PTK: 688.7496
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H45N4O7P
Phân tử khối
688.7496
Monoisotopic mass
688.302586326
InChI
InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1
InChI Key
InChIKey=RHYFMOCFCFUTNH-GZNVFMSSSA-N
IUPAC Name
({4-[(10R,14S,18S)-18-(carbamoylmethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}methyl)phosphonic acid
Traditional IUPAC Name
{4-[(10R,14S,18S)-18-(carbamoylmethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}methylphosphonic acid
SMILES
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@H](CNC1=O)CC1=CC=CC2=CC=CC=C12)C1=CC=C(C=C1)CP(O)(O)=O
Độ hòa tan
8.25e-04 g/l
logP
2.58
logS
-5.9
pKa (strongest acidic)
1.74
pKa (Strongest Basic)
-0.21
PSA
187.92 Å2
Refractivity
186.91 m3·mol-1
Polarizability
71.18 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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