Cyprenorphine
Thuốc Gốc
Small Molecule
CAS: 4406-22-8
CTHH: C26H33NO4
PTK: 423.5445
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
423.5445
Monoisotopic mass
423.240958549
InChI
InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3
InChI Key
InChIKey=VSKIOMHXEUHYSI-UHFFFAOYSA-N
IUPAC Name
3-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol
Traditional IUPAC Name
3-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol
SMILES
COC12C=CC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4
Độ hòa tan
5.82e-02 g/l
logP
2.13
logS
-3.9
pKa (strongest acidic)
7.49
pKa (Strongest Basic)
12.4
PSA
62.16 Å2
Refractivity
119.33 m3·mol-1
Polarizability
46.93 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
7
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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