(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C21H30N4O2
PTK: 370.4885
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H30N4O2
Phân tử khối
370.4885
Monoisotopic mass
370.236876224
InChI
InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
InChI Key
InChIKey=BNCHHUFGEOJCNH-SFHVURJKSA-N
IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
SMILES
[H][C@]1(CCCN1C(=O)CCC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N
Độ hòa tan
6.65e-02 g/l
logP
1.88
logS
-3.8
pKa (strongest acidic)
15.35
pKa (Strongest Basic)
11.48
PSA
99.28 Å2
Refractivity
116.41 m3·mol-1
Polarizability
42.23 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
1
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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