3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C16H23N3O6S
PTK: 385.435
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
385.435
Monoisotopic mass
385.130756173
InChI
InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
InChI Key
InChIKey=PPSSYXOFPICMQD-ZDUSSCGKSA-N
IUPAC Name
N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
Traditional IUPAC Name
N-[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILES
[H][C@]1(CC2=C(CN1C(=O)OC(C)(C)C)C=C(NS(O)(=O)=O)C=C2)C(=O)NC
Độ hòa tan
1.10e-01 g/l
logP
0.45
logS
-3.5
pKa (strongest acidic)
-1.4
pKa (Strongest Basic)
-4.4
PSA
125.04 Å2
Refractivity
94.08 m3·mol-1
Polarizability
38.91 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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