(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Thuốc Gốc
Small Molecule
CTHH: C13H15N3O2S
PTK: 277.342
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
277.342
Monoisotopic mass
277.088497429
InChI
InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
InChI Key
InChIKey=TXYKBKYDFZQOCB-SSDOTTSWSA-N
IUPAC Name
(12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one
Traditional IUPAC Name
(12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one
SMILES
[H][C@@]1(CN)CNC2=C(SC3=C2C=C(OC)C=C3)C(=O)N1
Độ hòa tan
5.10e-02 g/l
logP
1.11
logS
-3.7
pKa (strongest acidic)
15.86
pKa (Strongest Basic)
8.8
PSA
76.38 Å2
Refractivity
75.47 m3·mol-1
Polarizability
28.67 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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