(5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHAN
Thuốc Gốc
Small Molecule
CTHH: C21H27N2O7P
PTK: 450.422
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H27N2O7P
Phân tử khối
450.422
Monoisotopic mass
450.15558774
InChI
InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1
InChI Key
InChIKey=RTFGEFWZCFCODU-RBUKOAKNSA-N
IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-2-({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}oxy)acetic acid
Traditional IUPAC Name
(S)-[3-(aminomethyl)phenyl]({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl(hydroxy)phosphoryl]oxy})acetic acid
SMILES
[H][C@](NC(=O)OCC1=CC=CC=C1)(C(C)C)[P@@](O)(=O)O[C@]([H])(C(O)=O)C1=CC(CN)=CC=C1
Độ hòa tan
5.52e-02 g/l
logP
1.61
logS
-3.9
pKa (strongest acidic)
1
pKa (Strongest Basic)
9.46
PSA
148.18 Å2
Refractivity
113.21 m3·mol-1
Polarizability
45.14 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
6
H Bond Donor Count
4
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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