(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C19H21N3O6S
PTK: 419.452
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
419.452
Monoisotopic mass
419.115106109
InChI
InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
InChI Key
InChIKey=MFDBNNQUDZFSES-KRWDZBQOSA-N
IUPAC Name
N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
Traditional IUPAC Name
N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILES
[H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC
Độ hòa tan
7.08e-02 g/l
logP
1.12
logS
-3.8
pKa (strongest acidic)
-1.4
pKa (Strongest Basic)
-4.4
PSA
125.04 Å2
Refractivity
104.89 m3·mol-1
Polarizability
42.11 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
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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