[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIA
Thuốc Gốc
Small Molecule
CTHH: C25H30N2O3
PTK: 406.5173
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
406.5173
Monoisotopic mass
406.225642836
InChI
InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
InChI Key
InChIKey=IWJSQELMWLOYSO-LWSSLDFYSA-N
IUPAC Name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one
Traditional IUPAC Name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one
SMILES
[H][C@]1(CC2=CC=CC=C2)N(CC=C)C(=O)N(CC=C)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O
Độ hòa tan
2.50e-01 g/l
logP
3.71
logS
-3.2
pKa (strongest acidic)
13.23
pKa (Strongest Basic)
-0.62
PSA
64.01 Å2
Refractivity
119.09 m3·mol-1
Polarizability
44.59 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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