D-phenylalanyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-prolinamide
Thuốc Gốc
Small Molecule
CTHH: C21H32ClN6O3
PTK: 451.97
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H32ClN6O3
Phân tử khối
451.97
Monoisotopic mass
451.222441627
InChI
InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+/m1/s1
InChI Key
InChIKey=KWPACVJPAFGBEQ-IKGGRYGDSA-O
IUPAC Name
[amino({[(4S)-4-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-6-chloro-5-oxohexyl]amino})methylidene]azanium
Traditional IUPAC Name
[amino({[(4S)-4-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-6-chloro-5-oxohexyl]amino})methylidene]azanium
SMILES
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CCCNC(N)=[NH2+])C(=O)CCl
Độ hòa tan
4.50e-02 g/l
logP
-0.095
logS
-4
pKa (strongest acidic)
12.47
pKa (Strongest Basic)
11.81
PSA
156.14 Å2
Refractivity
129.93 m3·mol-1
Polarizability
46.67 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
6
H Bond Donor Count
5
Physiological Charge
2
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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