6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine
Thuốc Gốc
Small Molecule
CTHH: C17H33N5
PTK: 307.4774
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
307.4774
Monoisotopic mass
307.273596081
InChI
InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
InChI Key
InChIKey=HDQIGGQUKAQTGU-SZTTVXCBSA-N
IUPAC Name
(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]-decahydroquinazoline-2,4-diamine
Traditional IUPAC Name
(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydroindol-1-ylmethyl]-decahydroquinazoline-2,4-diamine
SMILES
[H][C@@]12CCN(C[C@@]3([H])CC[C@]4([H])N[C@@]([H])(N)N[C@@]([H])(N)[C@]4([H])C3)[C@@]1([H])CCCC2
Độ hòa tan
4.15e-01 g/l
logP
1.61
logS
-2.9
pKa (Strongest Basic)
11.12
PSA
79.34 Å2
Refractivity
89.02 m3·mol-1
Polarizability
36.58 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
2
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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