1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol
Thuốc Gốc
Small Molecule
CTHH: C29H33N3O
PTK: 439.5918
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
439.5918
Monoisotopic mass
439.262362693
InChI
InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29-/m1/s1
InChI Key
InChIKey=ZGHFWBDHZZKWSI-GGXMVOPNSA-N
IUPAC Name
(1R)-1-{4-[(9aR)-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Traditional IUPAC Name
(1R)-1-{4-[(9aR)-octahydropyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILES
OC1=CC=C2[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(C=C1)N1CCN2CCCC[C@@H]2C1
Độ hòa tan
2.69e-02 g/l
logP
5.98
logS
-4.2
pKa (strongest acidic)
9.58
pKa (Strongest Basic)
8.41
PSA
29.95 Å2
Refractivity
136.96 m3·mol-1
Polarizability
51.48 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
6
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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