(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)
Thuốc Gốc
Small Molecule
CTHH: C37H41N3O6
PTK: 623.7379
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H41N3O6
Phân tử khối
623.7379
Monoisotopic mass
623.299536059
InChI
InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1
InChI Key
InChIKey=SYNSHNDQFWMLJW-YZGRCXSVSA-N
IUPAC Name
(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Traditional IUPAC Name
(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILES
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]3CCOC3)(CC3=CC=CC=C3)C2=O)C2=CC=CC=C12
Độ hòa tan
7.27e-04 g/l
logP
4.03
logS
-5.9
pKa (strongest acidic)
13.94
pKa (Strongest Basic)
1.95
PSA
139.98 Å2
Refractivity
173.74 m3·mol-1
Polarizability
66.98 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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