(1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabic
Thuốc Gốc
Small Molecule
CTHH: C18H25N3O2
PTK: 315.41
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H25N3O2
Phân tử khối
315.41
Monoisotopic mass
315.194677059
InChI
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1
InChI Key
InChIKey=QGJUIPDUBHWZPV-YQBUGCKMSA-N
IUPAC Name
(1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
Traditional IUPAC Name
(1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILES
[H][C@@](N)(C(=O)N1[C@@]2([H])C[C@@]2([H])C[C@@]1([H])C#N)[C@]12C[C@@]3([H])C[C@]([H])(C[C@](O)(C3)C1)C2
Độ hòa tan
2.26e+00 g/l
logP
-0.08
logS
-2.1
pKa (strongest acidic)
14.74
pKa (Strongest Basic)
7.9
PSA
90.35 Å2
Refractivity
83.99 m3·mol-1
Polarizability
33.84 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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