AHA047
Thuốc Gốc
Small Molecule
CTHH: C34H37N3O7S
PTK: 631.738
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H37N3O7S
Phân tử khối
631.738
Monoisotopic mass
631.235221243
InChI
InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31+,32+,33+/m0/s1
InChI Key
InChIKey=CGBDAHCDSVOMCF-LDLFXXLYSA-N
IUPAC Name
3-{[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide
Traditional IUPAC Name
3-{[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide
SMILES
CNC(=O)C1=CC=CC(CN2[C@H](COC3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H](COC3=CC=CC=C3)N(CC3=CC=CC=C3)S2(=O)=O)=C1
Độ hòa tan
3.19e-02 g/l
logP
3.4
logS
-4.3
pKa (strongest acidic)
13.12
pKa (Strongest Basic)
-0.72
PSA
128.64 Å2
Refractivity
170.03 m3·mol-1
Polarizability
65.21 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
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