[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C21H23N3O7
PTK: 429.4232
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H23N3O7
Phân tử khối
429.4232
Monoisotopic mass
429.153600105
InChI
InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1
InChI Key
InChIKey=WBCOLMYVEBTZOA-OKRSVSQCSA-N
IUPAC Name
2-({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid
Traditional IUPAC Name
({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid
SMILES
[H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(CC[C@@]2([H])CC1)NC(=O)OCC(O)=O)C1=CC=C(NC(C)=O)C=C1
Độ hòa tan
6.04e-01 g/l
logP
0.4
logS
-2.9
pKa (strongest acidic)
3.47
pKa (Strongest Basic)
-1.1
PSA
142.11 Å2
Refractivity
106 m3·mol-1
Polarizability
42.89 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading