(4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One
Thuốc Gốc
Small Molecule
CTHH: C33H34N2O5
PTK: 538.6335
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
538.6335
Monoisotopic mass
538.246772208
InChI
InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30+,31-,32-/m0/s1
InChI Key
InChIKey=SQBOSZXDOHQFAA-RACKDBBVSA-N
IUPAC Name
(4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one
Traditional IUPAC Name
(4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one
SMILES
O[C@@H]1[C@@H](O)[C@@H](COC2=CC=CC=C2)N(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)[C@H]1COC1=CC=CC=C1
Độ hòa tan
3.05e-02 g/l
logP
4.96
logS
-4.2
pKa (strongest acidic)
13.16
pKa (Strongest Basic)
-1.6
PSA
82.47 Å2
Refractivity
152.36 m3·mol-1
Polarizability
58.02 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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