METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)
Thuốc Gốc
Small Molecule
CTHH: C20H29N5O4
PTK: 403.4754
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
403.4754
Monoisotopic mass
403.221954441
InChI
InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
InChI Key
InChIKey=USDCNOQKDUFKRD-IKGGRYGDSA-N
IUPAC Name
methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
Traditional IUPAC Name
methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
SMILES
[H][C@]1(CNC(=O)NC2=CC=C(C=C2)C(=O)OC)CC[C@]([H])(N1)C(=O)N1CCC[C@@]1([H])CN
Độ hòa tan
3.17e-01 g/l
logP
0.2
logS
-3.1
pKa (strongest acidic)
12.79
pKa (Strongest Basic)
9.45
PSA
125.79 Å2
Refractivity
109.06 m3·mol-1
Polarizability
43.47 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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